Crystallography Open Database

Information card for entry 7219555

7219554 << 7219555 >> 7219556

Preview

Coordinates	7219555.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H30 Cr Na O13 S24
Calculated formula	C38 H30 Cr Na O13 S24
SMILES	C1CSC2=C(S1)SC(=C1SC3=C(S1)SCCS3)S2.C1CSC2=C(S1)SC(=C1SC3=C(SCCS3)S1)S2.C1CSC2=C(S1)SC(=C1SC3=C(S1)SCCS3)S2.C1(=O)O[Cr]23(OC(=O)C(=O)O3)(OC(=O)C(=O)O2)OC1=O.C(O)C.[Na+]
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	8.8372 ± 0.0002 Å
b	9.5138 ± 0.0002 Å
c	18.1928 ± 0.0004 Å
α	81.938 ± 0.001°
β	77.483 ± 0.001°
γ	68.091 ± 0.001°
Cell volume	1382.39 ± 0.05 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0372
Residual factor for significantly intense reflections	0.0317
Weighted residual factors for significantly intense reflections	0.0673
Weighted residual factors for all reflections included in the refinement	0.0698
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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.	7219555.cif
134929	2015-04-06	cif/ Updating files of 7219555, 7219556, 7219557 Original log message: Adding full bibliography for 7219555--7219557.cif.	7219555.cif
131860	2015-02-14	cif/ Adding structures of 7219555, 7219556, 7219557 via cif-deposit CGI script.	7219555.cif