Crystallography Open Database

Information card for entry 7211878

Preview

Coordinates	7211878.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C138 H120 Cr8 Na18 O120 S72
Calculated formula	C138 H120 Cr8 Na18 O120 S72
SMILES	C1CSC2=C(S1)SC(S2)=C1SC2=C(S1)SCCS2.C1CSC2=C(S1)SC(S2)=C1SC2=C(S1)SCCS2.C1CSC2=C(S1)SC(S2)=C1SC2=C(S1)SCCS2.C1CSC2=C(S1)SC(S2)=C1SC2=C(S1)SCCS2.C1CSC2=C(S1)SC(S2)=C1SC2=C(SCCS2)S1.[Cr]123(OC(=O)C(=O)O2)(OC(=O)C(=O)O1)OC(=O)C(=O)O3.[Cr]123(OC(=O)C(=O)O3)(OC(=O)C(=O)O1)OC(=O)C(=O)O2.[Cr]123(OC(=O)C(=O)O3)(OC(=O)C(=O)O1)OC(=O)C(=O)O2.[Cr]123(OC(=O)C(O1)=O)(OC(C(=O)O2)=O)OC(=O)C(=O)O3.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].O.O.O.O.O.O.O.O.O.O.O.O.C1CSC2=C(S1)SC(=C1SC3=C(S1)SCCS3)S2.C1CSC2=C(S1)SC(=C1SC3=C(S1)SCCS3)S2.C1CSC2=C(S1)SC(=C1SC3=C(S1)SCCS3)S2.C1CSC2=C(S1)SC(=C1SC3=C(S1)SCCS3)S2.[Cr]123(OC(=O)C(=O)O1)(OC(=O)C(=O)O2)OC(=O)C(=O)O3.[Cr]123(OC(=O)C(=O)O1)(OC(=O)C(=O)O2)OC(=O)C(=O)O3.[Cr]123(OC(=O)C(=O)O1)(OC(=O)C(=O)O2)OC(=O)C(=O)O3.[Cr]123(OC(=O)C(O1)=O)(OC(C(=O)O2)=O)OC(=O)C(=O)O3.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].O.O.O.O.O.O.O.O.O.O.O.O
Title of publication	A molecular charge transfer salt of BEDT-TTF containing a single enantiomer of tris(oxalato)chromate(III) crystallised from a chiral solvent
Authors of publication	Martin, Lee; Day, Peter; Nakatsuji, Shin'ichi; Yamada, Jun'ichi; Akutsu, Hiroki; Horton, Peter
Journal of publication	CrystEngComm
Year of publication	2010
Journal volume	12
Journal issue	5
Pages of publication	1369
a	12.6078 ± 0.0006 Å
b	17.3931 ± 0.0008 Å
c	26.3525 ± 0.0013 Å
α	91.431 ± 0.002°
β	94.915 ± 0.002°
γ	92.928 ± 0.002°
Cell volume	5747.5 ± 0.5 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1848
Residual factor for significantly intense reflections	0.0827
Weighted residual factors for significantly intense reflections	0.1769
Weighted residual factors for all reflections included in the refinement	0.2192
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	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180449 (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 7/21/18.	7211878.cif
92452	2014-01-12	cif/ Adding structures of 7211877, 7211878 via cif-deposit CGI script.	7211878.cif