Crystallography Open Database

Information card for entry 1508376

Preview

Coordinates	1508376.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H24 Cl5 Fe N2 O4
Calculated formula	C10 H24 Cl5 Fe N2 O4
SMILES	[Fe](Cl)(Cl)(Cl)[Cl-].[Cl-].O=C(O)C[N+](C)(C)C.O=C(O)C[N+](C)(C)C
Title of publication	Betaine Chloride-Betaine Tetrachloridoferrate(III). An Ionic Liquid Related Crystal Structure Governed by the Pearson Concept
Authors of publication	Bäcker, Tobias; Mudring, Anja-Verena
Journal of publication	Crystals
Year of publication	2012
Journal volume	2
Journal issue	1
Pages of publication	110 - 117
a	6.2717 ± 0.0013 Å
b	12.841 ± 0.003 Å
c	25.693 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	2069.2 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	57
Hermann-Mauguin space group symbol	P b c m
Hall space group symbol	-P 2c 2b
Residual factor for all reflections	0.0813
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.0752
Weighted residual factors for all reflections included in the refinement	0.0818
Goodness-of-fit parameter for all reflections included in the refinement	0.8
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1508376.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508376.cif
68916	2012-11-24	cif/ Adding structures of 1508376 via cif-deposit CGI script.	1508376.cif