Crystallography Open Database

Information card for entry 7211490

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Structure parameters

Formula	C14 H9 N2 P S2
Calculated formula	C14 H9 N2 P S2
Title of publication	Heteroaromaticity approached by charge density investigations and electronic structure calculations.
Authors of publication	Hey, Jakob; Leusser, Dirk; Kratzert, Daniel; Fliegl, Heike; Dieterich, Johannes M.; Mata, Ricardo A.; Stalke, Dietmar
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2013
Journal volume	15
Journal issue	47
Pages of publication	20600 - 20610
a	14.5748 ± 0.0014 Å
b	7.2463 ± 0.0007 Å
c	24.444 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2581.6 ± 0.4 Å³
Cell temperature	15 K
Ambient diffraction temperature	15 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.015
Residual factor for significantly intense reflections	0.015
Weighted residual factors for all reflections included in the refinement	0.029
Goodness-of-fit parameter for all reflections included in the refinement	1.434
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
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.	7211490.cif
180445	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 7/21/14.	7211490.cif
91517	2013-12-13	cif/ Adding structures of 7211490 via cif-deposit CGI script.	7211490.cif