Information card for entry 4324958

Structure parameters

• Formula: C38 H48 Co2 N4 O22 S12
• Calculated formula: C38 H36 Co2 N4 O22 S12
• SMILES: [Co]12345OC(=O)C[C@@H](C(=O)O1)[NH]2CC[NH]3[C@H](C(=O)O4)CC(=O)O5.[Co]12345OC(=O)C[C@@H](C(=O)O1)[NH]2CC[NH]3[C@H](C(=O)O4)CC(=O)O5.S1C=CSC1=C1SC=CS1.S1C=CSC1=C1SC=CS1.S1C=CSC1=C1SC=CS1.O.O.O.O.O.O
• Title of publication: Chiral Semiconductor Phases: The Optically Pure D3[MIII(S,S-EDDS)]2 (D = TTF, TSF) Family
• Authors of publication: Nikola Paul Chmel; Guy J. Clarkson; Alessandro Troisi; Scott S. Turner; Peter Scott
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 4039 - 4046
• a: 10.5591 ± 0.0002 Å
• b: 10.3507 ± 0.0002 Å
• c: 24.2916 ± 0.0005 Å
• α: 90°
• β: 93.3972 ± 0.0019°
• γ: 90°
• Cell volume: 2650.26 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0607
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No