Crystallography Open Database

Information card for entry 7216928

Preview

Structure parameters

Formula	C35 H38 N2 O2
Calculated formula	C35 H38 N2 O2
SMILES	O(c1c(C(c2[nH]ccc2)c2[nH]ccc2)c(O[C@@H](c2ccccc2)CCC)ccc1)[C@@H](c1ccccc1)CCC
Title of publication	The synthesis and spectroscopic characterisation of chiral meso-tetraarylmetalloporphyrins bearing meso-pentafluorophenyl groups
Authors of publication	Foxon, Simon P.; Lindsay Smith, John R.; O’Brien, Peter; Reginato, Gloriana
Journal of publication	Journal of the Chemical Society, Perkin Transactions 2
Year of publication	2001
Journal issue	7
Pages of publication	1145
a	14.101 ± 0.005 Å
b	23.237 ± 0.005 Å
c	8.945 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2931 ± 1.6 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.2722
Residual factor for significantly intense reflections	0.0545
Weighted residual factors for significantly intense reflections	0.0953
Weighted residual factors for all reflections included in the refinement	0.153
Goodness-of-fit parameter for all reflections included in the refinement	0.961
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7216928.cif
180500	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/69.	7216928.cif
118566	2014-06-30	cif/ Adding structures of 7216928 via cif-deposit CGI script.	7216928.cif