Crystallography Open Database

Information card for entry 2240930

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Structure parameters

Chemical name	4-(Dimethylamino)pyridinium <i>cis</i>-diaquabis(oxalato-κ^2^<i>O</i>,<i>O</i>')ferrate(III) hemihydrate
Formula	C11 H16 Fe N2 O10.5
Calculated formula	C11 H16 Fe N2 O10.5
SMILES	O.C1(=O)C(=O)O[Fe]2(O1)(OC(=O)C(=O)O2)([OH2])[OH2].c1(cc[nH+]cc1)N(C)C
Title of publication	Crystal structure of 4-(dimethylamino)pyridinium <i>cis</i>-diaquabis(oxalato-κ^2^<i>O</i>,<i>O</i>')ferrate(III) hemihydrate
Authors of publication	Djomo, Edith Dimitri; Capet, Frédéric; Nenwa, Justin; Bélombé, Michel M.; Foulon, Michel
Journal of publication	Acta Crystallographica Section E
Year of publication	2015
Journal volume	71
Journal issue	8
Pages of publication	934 - 936
a	14.796 ± 0.0007 Å
b	10.4422 ± 0.0004 Å
c	21.7751 ± 0.001 Å
α	90°
β	108.352 ± 0.003°
γ	90°
Cell volume	3193.2 ± 0.2 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	I 1 2/a 1
Hall space group symbol	-I 2ya
Residual factor for all reflections	0.0669
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.1077
Weighted residual factors for all reflections included in the refinement	0.123
Goodness-of-fit parameter for all reflections included in the refinement	1.055
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
196234 (current)	2017-05-05	cif/2 Fixing Z values and formulae	2240930.cif 2240930.hkl
181909	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/09	2240930.cif 2240930.hkl
152117	2015-07-16	cif/ hkl/ Adding structures of 2240930 via cif-deposit CGI script.	2240930.cif 2240930.hkl