Information card for entry 7018753

Structure parameters

• Formula: C27 H31 B Fe2 Mo2 O7 Se2
• Calculated formula: C27 H31 B Fe2 Mo2 O7 Se2
• SMILES: [BH]12[Fe]34(C#[O])(C#[O])(C#[O])[Mo]56789%10%11([c]%12([c]5([c]6([c]7([c]8%12C)C)C)C)C)(C#[O])[Fe]51(C#[O])(C#[O])(C#[O])[Mo]1678239([c]2([c]8([c]7([c]6([c]12C)C)C)C)C)([Se]%105)[Se]4%11
• Title of publication: An eleven-vertex metallaborane with tetracapped pentagonal bipyramidal geometry.
• Authors of publication: Ponniah S, Joseph; Kumar Bose, Shubhankar; Ghosh, Sundargopal
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 13
• Pages of publication: 3627 - 3629
• a: 11.7709 ± 0.0003 Å
• b: 16.8531 ± 0.0004 Å
• c: 17.1305 ± 0.0003 Å
• α: 90°
• β: 108.137 ± 0.001°
• γ: 90°
• Cell volume: 3229.44 ± 0.13 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• 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: 0.0798
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0694
• Weighted residual factors for all reflections included in the refinement: 0.0839
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No