Crystallography Open Database

Information card for entry 2311718

Preview

Coordinates	2311718.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Tetramethylammonium tetrachloroferrate(III)
Formula	C4 H12 Cl4 Fe N
Calculated formula	C4 H12 Cl4 Fe N
SMILES	C[N+](C)(C)C.[Cl-][Fe](Cl)(Cl)Cl
Title of publication	Phase transition sequences in tetramethylammonium tetrachlorometallates by X-ray diffraction and spectroscopic measurements.
Authors of publication	Binns, Jack; McIntyre, Garry J.; Barreda-Argüeso, José A; González, Jesús; Aguado, Fernando; Rodríguez, Fernando; Valiente, Rafael; Parsons, Simon
Journal of publication	Acta crystallographica Section B, Structural science, crystal engineering and materials
Year of publication	2017
Journal volume	73
Journal issue	Pt 5
Pages of publication	844 - 855
a	13.1442 ± 0.0008 Å
b	13.9946 ± 0.0008 Å
c	6.4272 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	1182.27 ± 0.11 Å³
Cell temperature	220 K
Ambient diffraction temperature	220 K
Number of distinct elements	5
Space group number	57
Hermann-Mauguin space group symbol	P b m a
Hall space group symbol	-P 2a 2ab
Residual factor for all reflections	0.05
Residual factor for significantly intense reflections	0.0391
Weighted residual factors for all reflections	0.074
Weighted residual factors for significantly intense reflections	0.0711
Weighted residual factors for all reflections included in the refinement	0.074
Goodness-of-fit parameter for all reflections included in the refinement	0.9999
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
246094 (current)	2019-12-26	cif/ Adding structures of 2311718, 2311719, 2311720, 2311721, 2311722, 2311723, 2311724, 2311725, 2311726, 2311727, 2311728, 2311729 via cif-deposit CGI script.	2311718.cif