Crystallography Open Database

Information card for entry 1519864

1519863 << 1519864 >> 1519865

Preview

Coordinates	1519864.cif

Structure parameters

Formula	C12 H26 Cl8 N8 P6
Calculated formula	C12 H26 Cl8 N8 P6
SMILES	ClP1(Cl)=NP2(=NP(Cl)(Cl)=N1)N(P1(=NP(Cl)(Cl)=NP(Cl)(Cl)=N1)N2CCCCCC)CCCCCC
Title of publication	C12H26Cl8N8P6
Authors of publication	Besli, S.; Kilic, A.; Davies, David B.; Coles, Simon J.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2007
Pages of publication	304
a	8.6518 ± 0.0001 Å
b	11.3633 ± 0.0001 Å
c	16.0178 ± 0.0002 Å
α	90°
β	102.006 ± 0.001°
γ	90°
Cell volume	1540.31 ± 0.03 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
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	0.0321
Residual factor for significantly intense reflections	0.0284
Weighted residual factors for significantly intense reflections	0.0705
Weighted residual factors for all reflections included in the refinement	0.0726
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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.	1519864.cif
137193	2015-05-22	cif/ Adding structures of 1519864 via cif-deposit CGI script.	1519864.cif