Information card for entry 7219557

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 ų
• 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 Fobs: No