Crystallography Open Database

Information card for entry 2240934

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Structure parameters

Chemical name	(Ferrocenylmethyl)dimethylammonium hydrogen oxalate
Formula	C15 H19 Fe N O4
Calculated formula	C15 H19 Fe N O4
SMILES	[Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C[NH+](C)C)[cH]1[cH]8[cH]7[cH]6[cH]51.[O-]C(=O)C(=O)O
Title of publication	Crystal structure of (ferrocenylmethyl)dimethylammonium hydrogen oxalate
Authors of publication	Ndiaye, Mamadou; Samb, Abdoulaye; Diop, Libasse; Maris, Thierry
Journal of publication	Acta Crystallographica Section E
Year of publication	2015
Journal volume	71
Journal issue	8
Pages of publication	947 - 949
a	11.2225 ± 0.0003 Å
b	14.8991 ± 0.0004 Å
c	17.2727 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2888.08 ± 0.14 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0239
Residual factor for significantly intense reflections	0.0223
Weighted residual factors for significantly intense reflections	0.0607
Weighted residual factors for all reflections included in the refinement	0.062
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181909 (current)	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/09	2240934.cif 2240934.hkl
152268	2015-07-18	cif/ hkl/ Adding structures of 2240934 via cif-deposit CGI script.	2240934.cif 2240934.hkl