Crystallography Open Database

Information card for entry 2241242

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Structure parameters

Chemical name	Hexakis(urea-κ<i>O</i>)chromium(III) dichromate bromide monohydrate
Formula	C6 H26 Br Cr3 N12 O14
Calculated formula	C6 H26 Br Cr3 N12 O14
SMILES	[Cr]([O]=C(N)N)([O]=C(N)N)([O]=C(N)N)([O]=C(N)N)([O]=C(N)N)[O]=C(N)N.[Cr](=O)(=O)([O-])O[Cr](=O)(=O)[O-].[Br-].O
Title of publication	Crystal structure of hexakis(urea-κ<i>O</i>)chromium(III) dichromate bromide monohydrate from synchrotron X-ray data
Authors of publication	Moon, Dohyun; Tanaka, Shinnosuke; Akitsu, Takashiro; Choi, Jong-Ha
Journal of publication	Acta Crystallographica Section E
Year of publication	2015
Journal volume	71
Journal issue	11
Pages of publication	1336 - 1339
a	13.774 ± 0.003 Å
b	10.474 ± 0.002 Å
c	18.123 ± 0.004 Å
α	90°
β	94.37 ± 0.03°
γ	90°
Cell volume	2607 ± 1 Å³
Cell temperature	243 ± 2 K
Ambient diffraction temperature	243 ± 2 K
Number of distinct elements	6
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for all reflections	0.0421
Residual factor for significantly intense reflections	0.0309
Weighted residual factors for significantly intense reflections	0.0867
Weighted residual factors for all reflections included in the refinement	0.091
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.62 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181913 (current)	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/12.	2241242.cif 2241242.hkl
169835	2015-10-29	cif/ hkl/ Adding structures of 2241242 via cif-deposit CGI script.	2241242.cif 2241242.hkl