Information card for entry 4306687

Structure parameters

• Formula: C17 H22 Br Ta
• Calculated formula: C17 H22 Br Ta
• SMILES: [Ta]123456789%10([c]%11([c]1([c]2([c]3([c]4%11C)C)C)C)C)[cH]1[cH]5[cH]6[cH]7[cH]8[cH]9[cH]%101.[Br-]
• 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: 9.352 ± 0.003 Å
• b: 11.499 ± 0.004 Å
• c: 15.065 ± 0.005 Å
• α: 103.903 ± 0.006°
• β: 90.182 ± 0.006°
• γ: 91.093 ± 0.006°
• Cell volume: 1572.3 ± 0.9 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.067
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0665
• Weighted residual factors for all reflections included in the refinement: 0.069
• Goodness-of-fit parameter for all reflections included in the refinement: 0.835
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No