Crystallography Open Database

Information card for entry 7023998

Preview

Coordinates	7023998.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H31 Fe O4 P S
Calculated formula	C34 H31 Fe O4 P S
SMILES	[Fe]12345678([c]9(S(=O)(=O)[O-])[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]8[cH]7[cH]6[cH]51.[P+](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.O
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	10.7517 ± 0.0013 Å
b	25.443 ± 0.004 Å
c	10.7326 ± 0.0003 Å
α	90°
β	94.725 ± 0.0005°
γ	90°
Cell volume	2926 ± 0.6 Å³
Cell temperature	297 K
Ambient diffraction temperature	297 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for significantly intense reflections	0.0678
Weighted residual factors for all reflections included in the refinement	0.0664
Goodness-of-fit parameter for all reflections included in the refinement	1.127
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179944 (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 7/02/39.	7023998.cif
91624	2013-12-13	cif/ Adding structures of 7023998, 7023999, 7024000 via cif-deposit CGI script.	7023998.cif