Information card for entry 7010765

Structure parameters

• Formula: C9 H31 B9 N3 Ta
• Calculated formula: C9 H31 B9 N3 Ta
• SMILES: [Ta]1234(N(C)C)(N(C)C)(N(C)C)[CH]567[CH]89%10[B]%1115(C)[BH]159[BH]93%11[BH]3%114[BH]426[BH]278[BH]634[BH]%1012[BH]59%116
• Title of publication: Synthesis of isomeric B-methylated tantalum carboranes, (Me2N)3TaC2B9H10Me†
• Authors of publication: Fox, Mark A.; Howard, Judith A. K.; Hughes, Andrew K.; Malget, John M.; Yufit, Dimitrii S.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2001
• Journal issue: 15
• Pages of publication: 2263
• a: 7.614 ± 0.002 Å
• b: 18.192 ± 0.004 Å
• c: 13.584 ± 0.003 Å
• α: 90°
• β: 98.89 ± 0.03°
• γ: 90°
• Cell volume: 1859 ± 0.8 ų
• Cell temperature: 100 ± 0.2 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.023
• Residual factor for significantly intense reflections: 0.022
• Weighted residual factors for significantly intense reflections: 0.0507
• Weighted residual factors for all reflections included in the refinement: 0.051
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No