Crystallography Open Database

Information card for entry 2241970

2241969 << 2241970 >> 2241971

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Structure parameters

Chemical name	<i>trans</i>-Cyclohexane-1,2-diammonium chromate(VI)
Formula	C6 H16 Cr N2 O4
Calculated formula	C6 H16 Cr N2 O4
SMILES	[NH3+][C@H]1[C@H]([NH3+])CCCC1.[Cr](=O)(=O)([O-])[O-].[NH3+][C@@H]1[C@@H]([NH3+])CCCC1.[Cr](=O)(=O)([O-])[O-]
Title of publication	Crystal structure of <i>trans</i>-cyclohexane-1,2-diammonium chromate(VI) from synchrotron X-ray diffraction data
Authors of publication	Moon, Dohyun; Choi, Jong-Ha
Journal of publication	Acta Crystallographica Section E
Year of publication	2016
Journal volume	72
Journal issue	12
Pages of publication	1872 - 1874
a	9.91 ± 0.002 Å
b	8.373 ± 0.0017 Å
c	22.999 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1908.4 ± 0.7 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0723
Residual factor for significantly intense reflections	0.0553
Weighted residual factors for significantly intense reflections	0.1464
Weighted residual factors for all reflections included in the refinement	0.1599
Goodness-of-fit parameter for all reflections included in the refinement	0.987
Diffraction radiation wavelength	0.65 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301807 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure.	2241970.cif 2241970.hkl
188961	2016-12-06	cif/ hkl/ Adding structures of 2241970 via cif-deposit CGI script.	2241970.cif 2241970.hkl