Information card for entry 7219555

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 ų
• 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 Fobs: No