5,10,15,20-Tetra-kis(3,5-difluoro-phen-yl)porphyrin.
01 Jan 2008-Acta Crystallographica Section E-structure Reports Online (International Union of Crystallography)-Vol. 64, Iss: 1, pp 190-190
TL;DR: The crystal structure of the title compound, C44H22F8N4, shows an unusual non-planar geometry of the porphyrin ring although the molecule is free of steric crowding around the periphery of the macrocycle.
Abstract: The crystal structure of the title compound, C44H22F8N4, shows an unusual non-planar geometry of the porphyrin ring although the molecule is free of steric crowding around the periphery of the macrocycle. The molecular packing exhibits weak intermolecular hydrogen bonding (C—H⋯F) and C—H⋯π interactions. The molecular symmetry is \overline 4.
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TL;DR: L Lists of software presented and~or reviewed in the Journal of Applied Crystallography are available on the World Wide Web at the above address, together with information about the availability of the software where this is known.
Abstract: Computer Program Abstracts The category Computer Program Abstracts provides a rapid means of communicating up-to-date information concerning both new programs or systems and significant updates to existing ones. Following normal submission, a Computer Program Abstract will be reviewed by one or two members of the IUCr Commission on Crystallographic Computing. It should not exceed 500 words in length and should follow the standard format given on page 189 of the June 1985 issue of the Journal [J. Appl. CrysL (1985). 18, 189190] and on the World Wide Web at http://www.iucr. ac. uk/journals/jac/software/. Lists of software presented and~or reviewed in the Journal of Applied Crystallography are available on the World Wide Web at the above address, together with information about the availability of the software where this is known. J. App/. CrysL (1997). 30, 565 ORTEP-3 for Windows a version of ORTEP-III with a Graphical User Interface (GUI)
19,153 citations
TL;DR: Mercury as discussed by the authors is a crystal structure visualization program that allows to display multiple structures simultaneously and overlay them, which can be used for comparison between crystal structures and to overlay them in a table or spreadsheets.
Abstract: Since its original release, the popular crystal structure visualization program Mercury has undergone continuous further development. Comparisons between crystal structures are facilitated by the ability to display multiple structures simultaneously and to overlay them. Improvements have been made to many aspects of the visual display, including the addition of depth cueing, and highly customizable lighting and background effects. Textual and numeric data associated with structures can be shown in tables or spreadsheets, the latter opening up new ways of interacting with the visual display. Atomic displacement ellipsoids, calculated powder diffraction patterns and predicted morphologies can now be shown. Some limited molecular-editing capabilities have been added. The object-oriented nature of the C++ libraries underlying Mercury makes it easy to re-use the code in other applications, and this has facilitated three-dimensional visualization in several other programs produced by the Cambridge Crystallographic Data Centre.
5,636 citations
TL;DR: The hydrogen bond is the most important of all directional intermolecular interactions, operative in determining molecular conformation, molecular aggregation, and the function of a vast number of chemical systems ranging from inorganic to biological.
Abstract: The hydrogen bond is the most important of all directional intermolecular interactions. It is operative in determining molecular conformation, molecular aggregation, and the function of a vast number of chemical systems ranging from inorganic to biological. Research into hydrogen bonds experienced a stagnant period in the 1980s, but re-opened around 1990, and has been in rapid development since then. In terms of modern concepts, the hydrogen bond is understood as a very broad phenomenon, and it is accepted that there are open borders to other effects. There are dozens of different types of X-H.A hydrogen bonds that occur commonly in the condensed phases, and in addition there are innumerable less common ones. Dissociation energies span more than two orders of magnitude (about 0.2-40 kcal mol(-1)). Within this range, the nature of the interaction is not constant, but its electrostatic, covalent, and dispersion contributions vary in their relative weights. The hydrogen bond has broad transition regions that merge continuously with the covalent bond, the van der Waals interaction, the ionic interaction, and also the cation-pi interaction. All hydrogen bonds can be considered as incipient proton transfer reactions, and for strong hydrogen bonds, this reaction can be in a very advanced state. In this review, a coherent survey is given on all these matters.
4,729 citations
Additional excerpts
...This H7···C1 distance indicates weak C-H···π interactions (Steiner, 2002)....
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Book•
01 Jan 2002
TL;DR: In this article, the Iron and Cobalt Pigments: Biosynthesis, Structure and Degradation Volume 11: Bioinorganic and Bioorganic Chemistry Volume 12: The iron and cobalt pigments and chlorophylls and Bilins: Bioinorganic, bioorganic, and bioorganic chemistry Volume 14: Medical Aspects of Porphyrins Volume 15: Phthalocyanines: Synthesis Volume 16: PHTHC: Spectroscopic and Electrochemical Characterization Volume 17: PhTHCINE Properties and Materials Volume 18: Multiporph
Abstract: Volume 11: Bioinorganic and Bioorganic Chemistry Volume 12: The Iron and Cobalt Pigments: Biosynthesis, Structure and Degradation Volume 13: Chlorophylls and Bilins: Biosynthesis, Synthesis and Degradation Volume 14: Medical Aspects of Porphyrins Volume 15: Phthalocyanines: Synthesis Volume 16: Phthalocyanines: Spectroscopic and Electrochemical Characterization Volume 17: Phthalocyanines Properties and Materials Volume 18: Multiporphyrins, Multiphthalocyanines and Arrays Volume 19: Applications of Phthalocyanines Volume 20: Phthalocyanines: Structural Characterization
2,986 citations
"5,10,15,20-Tetra-kis(3,5-difluoro-p..." refers background in this paper
...5,10,15,20-Tetrakis(3,5-difluorophenyl)porphyrin P. Bhyrappa,a* V. Velkannana and B. Vargheseb aDepartment of Chemistry, Indian Institute of Technology Madras, Chennai-600 036, India, and bSophisticated Analytical Instrument Facility, Indian Institute of Technology Madras, Chennai-600 036, India…...
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...1b) with the extent of distortion of the porphyrin ring atoms is as high as + - 0.343 (4) Å and the average displacement of the β-pyrrole carbon is + - ΔCβ = 0.129 (3) Å. Macrocyclic ring (24-atom core) shows ruffled geometry (Senge, 2000) while the related H2TPP shows nearly planar structure....
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