Information card for entry 4117063

Structure parameters

• Chemical name: (Me5CpMoCl)2B4H7
• Formula: C20 H37 B3 Cl2 Mo2
• Calculated formula: C20 H37 B3 Cl2 Mo2
• SMILES: Cl[Mo]12345678([H][BH]9%102[H][Mo]29%11%12%13%14%15([BH]1%10[BH]32([H]%11)[H]8)([c]1([c]%12([c]%13([c]%14([c]%151C)C)C)C)C)Cl)[c]1([c]4([c]5([c]6([c]71C)C)C)C)C
• Title of publication: Origins of Unsaturation in Group 6 Metallaboranes. Synthesis, Crystal Structure, and Molecular Orbital Calculations for (Cp*MoCl)2B3H7 (Cp* = Pentamethylcyclopentadienyl)
• Authors of publication: Simon Aldridge; Maoyu Shang; Thomas P. Fehlner
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1997
• Journal volume: 119
• Pages of publication: 11120 - 11121
• a: 8.5231 ± 0.0013 Å
• b: 8.5231 ± 0.0013 Å
• c: 32.956 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2394 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0542
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for all reflections: 0.1053
• Weighted residual factors for significantly intense reflections: 0.0944
• Goodness-of-fit parameter for all reflections: 1.143
• Goodness-of-fit parameter for significantly intense reflections: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No