Crystallography Open Database

Information card for entry 1520272

1520271 << 1520272 >> 1520273

Preview

Coordinates	1520272.cif

Structure parameters

Formula	C5 H13 Cl3 N5 O P3
Calculated formula	C5 H13 Cl3 N5 O P3
SMILES	CCN[P@]1(=N[P@]2(=NP(=N1)(Cl)Cl)NCCCO2)Cl.CCN[P@@]1(=N[P@@]2(=NP(=N1)(Cl)Cl)NCCCO2)Cl
Title of publication	C5H13Cl3N5OP3
Authors of publication	Hursthouse, Michael B.; Coles, Simon J.; Davies, David B.; Kilic, Adem
Journal of publication	Crystal Structure Report Archive
Year of publication	2008
Pages of publication	414
a	18.3051 ± 0.0005 Å
b	8.139 ± 0.0001 Å
c	39.2691 ± 0.0009 Å
α	90°
β	101.662 ± 0.001°
γ	90°
Cell volume	5729.7 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1003
Residual factor for significantly intense reflections	0.0542
Weighted residual factors for significantly intense reflections	0.1145
Weighted residual factors for all reflections included in the refinement	0.1337
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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
176428 (current)	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.	1520272.cif
137902	2015-06-04	cif/ Adding structures of 1520272 via cif-deposit CGI script.	1520272.cif