Crystallography Open Database

Information card for entry 1519251

1519250 << 1519251 >> 1519252

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Coordinates	1519251.cif
External links	PubChem

Structure parameters

Formula	C19 H14 Cl N2 P S Se
Calculated formula	C19 H14 Cl N2 P S Se
SMILES	[Se]=P(N=C1Sc2cc(Cl)ccc2N1)(c1ccccc1)c1ccccc1
Title of publication	C19H14ClN2PSSe
Authors of publication	Smith, Martin B.; Light, Mark E.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2000
Pages of publication	721
a	16.4884 ± 0.0002 Å
b	10.8238 ± 0.0002 Å
c	10.8189 ± 0.0003 Å
α	90°
β	108.896 ± 0.001°
γ	90°
Cell volume	1826.76 ± 0.07 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	7
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	0.0375
Residual factor for significantly intense reflections	0.0304
Weighted residual factors for significantly intense reflections	0.0736
Weighted residual factors for all reflections included in the refinement	0.0772
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1519251.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1519251.cif
135592	2015-05-06	cif/ Adding structures of 1519251 via cif-deposit CGI script.	1519251.cif