Information card for entry 7211877

Structure parameters

• Formula: C37 H26 Cl2 Cr Na O12 S24
• Calculated formula: C37 H26 Cl2 Cr Na O12 S24
• SMILES: C1CSC2=C(S1)SC(=C1SC3=C(S1)SCCS3)S2.C1CSC2=C(SC(=C3SC4=C(SCCS4)S3)S2)S1.[Na+].O=C(C1=O)O[Cr]23(OC(=O)C(=O)O2)(O1)OC(=O)C(=O)O3.C(Cl)Cl.C1CSC2=C(S1)SC(=C1SC3=C(SCCS3)S1)S2
• 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: 9.1071 ± 0.0009 Å
• b: 9.3366 ± 0.0008 Å
• c: 18.0884 ± 0.0018 Å
• α: 81.534 ± 0.006°
• β: 76.253 ± 0.004°
• γ: 67.954 ± 0.005°
• Cell volume: 1381.9 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1426
• Residual factor for significantly intense reflections: 0.1096
• Weighted residual factors for significantly intense reflections: 0.2306
• Weighted residual factors for all reflections included in the refinement: 0.2538
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No