Information card for entry 4306686

Structure parameters

• Formula: C13 H25 Cl2 P2 Ta
• Calculated formula: C13 H27 Cl2 P2 Ta
• SMILES: [Ta]1234(Cl)(Cl)([P](C)(C)C)([P](C)(C)C)C5CC[CH]4=[CH]3[CH]2=[CH]15
• 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: 13.038 ± 0.003 Å
• b: 10.2103 ± 0.0019 Å
• c: 14.903 ± 0.003 Å
• α: 90°
• β: 115.158 ± 0.003°
• γ: 90°
• Cell volume: 1795.7 ± 0.6 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0647
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 0.936
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No