Information card for entry 4329881

Structure parameters

• Formula: C40 H67 B7 Mo4
• Calculated formula: C40 H67 B7 Mo4
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Mo]167892345[Mo]2345%10%11%12%13([c]%14([c]5([c]4([c]3([c]2%14C)C)C)C)C)[Mo]2345%14%15%16%17([c]%18([c]2([c]3([c]4([c]5%18C)C)C)C)C)[Mo]2345%18%19%20%21([c]%22([c]5([c]4([c]3([c]2%22C)C)C)C)C)[BH]7%16([BH]6%15[BH]1%10%14)[BH]9%21[BH]8%13%20[BH]%12%19[BH]%11%17%18)C)C)C)C
• Title of publication: Novel Class of Heterometallic Cubane and Boride Clusters Containing Heavier Group 16 Elements
• Authors of publication: Arunabha Thakur; Soumik Sao; V. Ramkumar; Sundargopal Ghosh
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 8322 - 8330
• a: 11.249 ± 0.0007 Å
• b: 11.9772 ± 0.0008 Å
• c: 18.7277 ± 0.0012 Å
• α: 77.172 ± 0.003°
• β: 86.647 ± 0.003°
• γ: 87.738 ± 0.003°
• Cell volume: 2455.1 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0859
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1791
• Weighted residual factors for all reflections included in the refinement: 0.2077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No