Crystallography Open Database

Information card for entry 7219557

7219556 << 7219557 >> 7219558

Preview

Coordinates	7219557.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H27 Cr N Na O12 S24
Calculated formula	C38 H27 Cr N Na O12 S24
SMILES	C12=C(SCCS1)SC(=C1SC3=C(S1)SCCS3)S2.C1CSC2=C(S1)SC(=C1SC3=C(S1)SCCS3)S2.C1SC2=C(SC(=C3SC4=C(SCCS4)S3)S2)SC1.C1(=O)O[Cr]23(OC(=O)C(O3)=O)(OC(=O)C(=O)O2)OC1=O.[Na+].C(#N)C
Title of publication	Chirality in charge-transfer salts of BEDT-TTF of tris(oxalato)chromate(III)
Authors of publication	Martin, Lee; Akutsu, Hiroki; Horton, Peter N.; Hursthouse, Michael B.
Journal of publication	CrystEngComm
Year of publication	2015
Journal volume	17
Journal issue	14
Pages of publication	2783
a	10.4088 ± 0.0004 Å
b	14.7524 ± 0.0008 Å
c	18.2275 ± 0.0008 Å
α	90°
β	94.741 ± 0.003°
γ	90°
Cell volume	2789.3 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1754
Residual factor for significantly intense reflections	0.099
Weighted residual factors for significantly intense reflections	0.2
Weighted residual factors for all reflections included in the refinement	0.2413
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180526 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/95.	7219557.cif
134929	2015-04-06	cif/ Updating files of 7219555, 7219556, 7219557 Original log message: Adding full bibliography for 7219555--7219557.cif.	7219557.cif
131860	2015-02-14	cif/ Adding structures of 7219555, 7219556, 7219557 via cif-deposit CGI script.	7219557.cif