Crystallography Open Database

Information card for entry 2241265

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Structure parameters

Chemical name	Tris[4-(dimethylamino)pyridinium] tris(oxalato-κ^2^<i>O</i>,<i>O</i>')chromate(III) tetrahydrate
Formula	C27 H41 Cr N6 O16
Calculated formula	C27 H41 Cr N6 O16
SMILES	C1(=O)C(=O)O[Cr]23(O1)(OC(=O)C(=O)O3)OC(=O)C(=O)O2.c1cc(cc[nH+]1)N(C)C.[nH+]1ccc(N(C)C)cc1.O.O.c1cc(cc[nH+]1)N(C)C.O.O
Title of publication	Crystal structure of tris[4-(dimethylamino)pyridinium] tris(oxalato-κ^2^<i>O</i>,<i>O</i>')chromate(III) tetrahydrate
Authors of publication	Makon ma Houga, Noé; Capet, Frédéric; Nenwa, Justin; Bebga, Gouet; Foulon, Michel
Journal of publication	Acta Crystallographica Section E
Year of publication	2015
Journal volume	71
Journal issue	11
Pages of publication	1408 - 1410
a	19.1141 ± 0.0005 Å
b	16.7537 ± 0.0004 Å
c	11.0053 ± 0.0002 Å
α	90°
β	98.803 ± 0.001°
γ	90°
Cell volume	3482.73 ± 0.14 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	5
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	0.0605
Residual factor for significantly intense reflections	0.038
Weighted residual factors for significantly intense reflections	0.1039
Weighted residual factors for all reflections included in the refinement	0.12
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	2241265.cif 2241265.hkl
169988	2015-11-04	cif/ hkl/ Adding structures of 2241265 via cif-deposit CGI script.	2241265.cif 2241265.hkl