Information card for entry 4306690

Structure parameters

• Formula: C20 H27 Ta
• Calculated formula: C20 H27 Ta
• SMILES: [Ta]123456789%10([c]%11([c]4([c]1([c]2([c]3%11C)C)C)C)C)([cH]1[cH]%10[cH]5[cH]6[cH]7[cH]8[cH]91)CC=C
• Title of publication: Mono(cycloheptatrienyl) Tantalum Chemistry: Synthesis and Characterization of New Tantalum Halide, Hydride, and Alkyl Species
• Authors of publication: Wontae Noh; Gregory S. Girolami
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 10682 - 10691
• a: 15.475 ± 0.003 Å
• b: 15.264 ± 0.003 Å
• c: 14.326 ± 0.003 Å
• α: 90°
• β: 92.191 ± 0.004°
• γ: 90°
• Cell volume: 3381.5 ± 1.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 3
• 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: 0.0429
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0756
• Weighted residual factors for all reflections included in the refinement: 0.0774
• Goodness-of-fit parameter for all reflections included in the refinement: 0.923
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No