Information card for entry 4324650

Structure parameters

• Formula: C26 H37 B5 Fe2 O6 Ta2
• Calculated formula: C26 H37 B5 Fe2 O6 Ta2
• SMILES: [Fe]12([Ta]3456789%10([BH]%11([BH]3%12([Ta]3%13%14%15%16%17%18%19([c]%20([c]%19([c]%17([c]%18([c]%16%20C)C)C)C)C)[Fe]%11%12(C#[O])(C#[O])C#[O])[BH]4%13[BH]135[BH]2%14[H]%15)[H]6)[c]1([c]7([c]8([c]9([c]%101C)C)C)C)C)(C#O)(C#[O])C#[O]
• Title of publication: Condensed Tantalaborane Clusters: Synthesis and Structures of [(Cp*Ta)2B5H7{Fe(CO)3}2] and [(Cp*Ta)2B5H9{Fe(CO)3}4]
• Authors of publication: Shubhankar Kumar Bose; K. Geetharani; Babu Varghese; Sundargopal Ghosh
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 2445 - 2449
• a: 9.7195 ± 0.0002 Å
• b: 11.9548 ± 0.0003 Å
• c: 14.924 ± 0.0003 Å
• α: 91.659 ± 0.002°
• β: 92.388 ± 0.002°
• γ: 113.952 ± 0.002°
• Cell volume: 1581.38 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0217
• Residual factor for significantly intense reflections: 0.0186
• Weighted residual factors for significantly intense reflections: 0.0446
• Weighted residual factors for all reflections included in the refinement: 0.0454
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No