Information card for entry 4116936

Structure parameters

• Chemical name: (Me5CpMo)2Cl2(B4H10)
• Formula: C20 H40 B4 Cl2 Mo2
• Calculated formula: C20 H40 B4 Cl2 Mo2
• SMILES: [Mo]123456789%10([Mo]%11%12%13%14%15%16%17([Cl]1)([Cl]2)([c]1([c]%11([c]%12([c]%13([c]%141C)C)C)C)C)[BH]7([H]8)([H]%15)[B]19%16([H]%10)([H]%17)[BH2]2[H][BH2]12)[c]1([c]3([c]4([c]5([c]61C)C)C)C)C
• Title of publication: Directed Synthesis of Chromium and Molybdenum Metallaborane Clusters. Preparation and Characterization of (Cp*Cr)2B5H9, (Cp*Mo)2B5H9, and (Cp*MoCl)2B4H10
• Authors of publication: Simon Aldridge; Thomas P. Fehlner; Maoyu Shang
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1997
• Journal volume: 119
• Pages of publication: 2339 - 2340
• a: 11.5162 ± 0.0011 Å
• b: 15.261 ± 0.002 Å
• c: 14.815 ± 0.002 Å
• α: 90°
• β: 103.183 ± 0.01°
• γ: 90°
• Cell volume: 2535.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.083
• Residual factor for significantly intense reflections: 0.0708
• Weighted residual factors for all reflections: 0.229
• Weighted residual factors for significantly intense reflections: 0.2148
• Goodness-of-fit parameter for all reflections: 1.216
• Goodness-of-fit parameter for significantly intense reflections: 1.289
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No