Crystallography Open Database

Information card for entry 1520467

1520466 << 1520467 >> 1520468

Preview

Coordinates	1520467.cif
External links	PubChem

Structure parameters

Formula	C27 H21 N O
Calculated formula	C27 H21 N O
SMILES	O=Cc1ccc(/C=C/c2ccc(N(c3ccccc3)c3ccccc3)cc2)cc1
Title of publication	C27H21N1O1
Authors of publication	Tizzard, Graham J.; Coles, Simon J.; Hursthouse, Michael B.; Holliman, Peter J.
Journal of publication	Crystal Structure Report Archive
Year of publication	2010
Pages of publication	1251
a	10.1895 ± 0.001 Å
b	11.4764 ± 0.0016 Å
c	17.763 ± 0.003 Å
α	102.487 ± 0.005°
β	96.931 ± 0.008°
γ	101.36 ± 0.008°
Cell volume	1959.2 ± 0.5 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.1912
Residual factor for significantly intense reflections	0.1077
Weighted residual factors for significantly intense reflections	0.2145
Weighted residual factors for all reflections included in the refinement	0.255
Goodness-of-fit parameter for all reflections included in the refinement	1.063
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301777 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure.	1520467.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1520467.cif
138988	2015-06-09	cif/ Adding structures of 1520467 via cif-deposit CGI script.	1520467.cif