Information card for entry 4326182

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]16789%102345[Mo]2345%11%12%13%14%15([c]%16([c]5([c]4([c]3([c]2%16C)C)C)C)C)[Mo]2345%16%17%18%191([c]1([c]5([c]4([c]3([c]21C)C)C)C)C)[Mo]12345%20%21%22%11([c]%11([c]4([c]3([c]2([c]1%11C)C)C)C)C)[BH]8%14([BH]7%13[BH]6%12%16)[BH]%10%22[BH]9%19%21[BH]%18%20[BH]%15%175)C)C)C)C
• Title of publication: A Homometallic Tricapped Cubane Cluster: [(Cp*Mo)4B4H4(μ4-BH)3] (Cp* = η5-C5Me5)
• Authors of publication: Arunabha Thakur; Satyanarayan Sahoo; Sundargopal Ghosh
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 7940 - 7942
• 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