Crystallography Open Database

Information card for entry 1520421

1520420 << 1520421 >> 1520422

Preview

Coordinates	1520421.cif

Structure parameters

Formula	C10 H21 Cl3 N6 O
Calculated formula	C10 H21 Cl3 N6 O
SMILES	C1C[NH2+]CCN1c1ccc(c[nH+]1)NC(=[NH2+])N.O.[Cl-].[Cl-].[Cl-]
Title of publication	C10H21Cl3N6O
Authors of publication	Spencer, John; Patel, Hiren; Callear, Samantha K.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2009
Pages of publication	626
a	8.9934 ± 0.001 Å
b	10.0238 ± 0.0011 Å
c	10.5796 ± 0.0012 Å
α	97.045 ± 0.003°
β	107.44 ± 0.003°
γ	116.265 ± 0.004°
Cell volume	778.78 ± 0.16 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1248
Residual factor for significantly intense reflections	0.0847
Weighted residual factors for significantly intense reflections	0.1734
Weighted residual factors for all reflections included in the refinement	0.1981
Goodness-of-fit parameter for all reflections included in the refinement	1.116
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.	1520421.cif
138915	2015-06-08	cif/ Adding structures of 1520421 via cif-deposit CGI script.	1520421.cif