Information card for entry 7211878

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 ų
• 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 Fobs: No