Crystallography Open Database

Information card for entry 4505766

Preview

Coordinates	4505766.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	5-(4-hydroxyphenyl)-15-phenyl-2,8,12,18-tetrahexyl -3,7,13,17-tetramethylporphyrin
Formula	C60 H78 N4 O
Calculated formula	C60 H78 N4 O
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	10.143 ± 0.001 Å
b	14.541 ± 0.001 Å
c	9.357 ± 0.002 Å
α	92.4 ± 0.01°
β	104.21 ± 0.01°
γ	71.63 ± 0.01°
Cell volume	1268.7 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1001
Residual factor for significantly intense reflections	0.0759
Weighted residual factors for significantly intense reflections	0.2071
Weighted residual factors for all reflections included in the refinement	0.2252
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.6919 Å
Diffraction radiation type	synchrotron
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.	4505766.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4505766.cif
53911	2012-04-20	cif/ Adding structures of 4505761, 4505762, 4505763, 4505764, 4505765, 4505766, 4505767, 4505768, 4505769 via cif-deposit CGI script.	4505766.cif