Crystallography Open Database

Information card for entry 4505765

Preview

Coordinates	4505765.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	5,15-diphenyl-2,8,12,18-tetrahexyl-3,7,13,17-tetramethylporphyrin, alpha form
Formula	C60 H78 N4
Calculated formula	C60 H78 N4
Title of publication	Molecular Conformation and Intermolecular Interactions in the Crystal Structures of Free-Base 5,15-Diarylporphyrins
Authors of publication	Bond, Andrew D.; Feeder, Neil; Redman, James E.; Teat, Simon J.; Sanders, Jeremy K. M.
Journal of publication	Crystal Growth & Design
Year of publication	2002
Journal volume	2
Journal issue	1
Pages of publication	27
a	10.974 ± 0.002 Å
b	17.163 ± 0.003 Å
c	6.895 ± 0.002 Å
α	99.73 ± 0.01°
β	92.87 ± 0.02°
γ	87.86 ± 0.01°
Cell volume	1277.8 ± 0.5 Å³
Cell temperature	210 ± 2 K
Ambient diffraction temperature	210 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1903
Residual factor for significantly intense reflections	0.1038
Weighted residual factors for significantly intense reflections	0.212
Weighted residual factors for all reflections included in the refinement	0.2507
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
179593 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/57.	4505765.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4505765.cif
53911	2012-04-20	cif/ Adding structures of 4505761, 4505762, 4505763, 4505764, 4505765, 4505766, 4505767, 4505768, 4505769 via cif-deposit CGI script.	4505765.cif