Information card for entry 1540182

Structure parameters

• Formula: C28 H20 B2 Cu2 Mn4 O8
• Calculated formula: C28 H20 B2 Cu2 Mn4 O8
• SMILES: [Cu]123456[B]7([Mn]89%10%11%12(C(=O)[Cu]%13%14178[B]3([Mn]1378%13(C#[O])(C%14=O)[cH]%13[cH]8[cH]7[cH]3[cH]1%13)[Mn]13785(C4=O)(C#[O])[cH]4[cH]1[cH]3[cH]7[cH]84)(C#[O])[cH]1[cH]9[cH]%11[cH]%10[cH]%121)[Mn]13452(C#[O])(C6=O)[cH]2[cH]5[cH]1[cH]3[cH]42
• Title of publication: Trimetallaborides as starting points for the syntheses of large metal-rich molecular borides and clusters
• Authors of publication: Braunschweig, Holger; Ewing, William C.; Ghosh, Sundargopal; Kramer, Thomas; Mattock, James D.; Östreicher, Sebastian; Vargas, Alfredo; Werner, Christine
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 1
• Pages of publication: 109
• a: 12.657 ± 0.0012 Å
• b: 17.3227 ± 0.0016 Å
• c: 13.6878 ± 0.0013 Å
• α: 90°
• β: 91.065 ± 0.004°
• γ: 90°
• Cell volume: 3000.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0396
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0743
• Weighted residual factors for all reflections included in the refinement: 0.078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No