Crystallography Open Database

Information card for entry 1520356

1520355 << 1520356 >> 1520357

Preview

Coordinates	1520356.cif
External links	PubChem

Structure parameters

Formula	C6 H12 Cl10 N6 O2 P6
Calculated formula	C6 H12 Cl10 N6 O2 P6
SMILES	C(CCCCCOP1(=NP(=NP(=N1)(Cl)Cl)(Cl)Cl)Cl)OP1(=NP(=NP(=N1)(Cl)Cl)(Cl)Cl)Cl
Title of publication	C6H12Cl10N6O2P6
Authors of publication	Coles, Simon J.; Hursthouse, Michael B.; Kilic, A.; Davies, David B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2009
Pages of publication	715
a	30.8593 ± 0.0006 Å
b	6.0109 ± 0.0001 Å
c	14.3854 ± 0.0002 Å
α	90°
β	100.778 ± 0.001°
γ	90°
Cell volume	2621.31 ± 0.08 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0868
Residual factor for significantly intense reflections	0.0827
Weighted residual factors for significantly intense reflections	0.2196
Weighted residual factors for all reflections included in the refinement	0.2211
Goodness-of-fit parameter for all reflections included in the refinement	1.132
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.	1520356.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.	1520356.cif
138359	2015-06-05	cif/ Adding structures of 1520356 via cif-deposit CGI script.	1520356.cif