Crystallography Open Database

Information card for entry 4505761

Preview

Coordinates	4505761.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	5,15-diphenylporphyrin
Formula	C32 H22 N4
Calculated formula	C32 H22 N4
SMILES	[nH]1c2=Cc3nc(=C(c4[nH]c(C=c5nc(C(=c1cc2)c1ccccc1)cc5)cc4)c1ccccc1)cc3
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	14.5219 ± 0.0009 Å
b	16.7635 ± 0.001 Å
c	9.6313 ± 0.0006 Å
α	90°
β	105.455 ± 0.002°
γ	90°
Cell volume	2259.8 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0632
Residual factor for significantly intense reflections	0.0493
Weighted residual factors for significantly intense reflections	0.1278
Weighted residual factors for all reflections included in the refinement	0.1317
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.6893 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
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.	4505761.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4505761.cif
53911	2012-04-20	cif/ Adding structures of 4505761, 4505762, 4505763, 4505764, 4505765, 4505766, 4505767, 4505768, 4505769 via cif-deposit CGI script.	4505761.cif