Crystallography Open Database

Information card for entry 7024000

Preview

Coordinates	7024000.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H9 Fe O3 S
Calculated formula	C10 H9 Fe O3 S
SMILES	[Fe]12345678([c]9(S(=O)(=O)[O-])[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81
Title of publication	Structures and properties of a BEDT-TTF-based organic charge transfer salt and the zwitterion of ferrocenesulfonate.
Authors of publication	Akutsu, Hiroki; Yamada, Jun-Ichi; Nakatsuji, Shin'ichi; Turner, Scott S.
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2013
Journal volume	42
Journal issue	46
Pages of publication	16351 - 16354
a	7.731 ± 0.002 Å
b	13.15 ± 0.003 Å
c	9.828 ± 0.003 Å
α	90°
β	95.638 ± 0.005°
γ	90°
Cell volume	994.3 ± 0.5 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for significantly intense reflections	0.0352
Weighted residual factors for all reflections included in the refinement	0.1
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179945 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/40.	7024000.cif
91624	2013-12-13	cif/ Adding structures of 7023998, 7023999, 7024000 via cif-deposit CGI script.	7024000.cif