Information card for entry 4304127

Structure parameters

• Formula: C13 H14 Ta
• Calculated formula: C13 H14 Ta
• SMILES: [Ta]123456789%10([c]%11([cH]4[cH]3[cH]2[cH]1%11)C)[cH]1[cH]%10[cH]9[cH]8[cH]7[cH]6[cH]51
• Title of publication: Synthesis and Characterization of the Cycloheptatrienyl Tantalum "Mixed-Sandwich" Compounds (C5R5)Ta(C7H7)
• Authors of publication: Wontae Noh; Gregory S. Girolami
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 535 - 542
• a: 12.42 ± 0.005 Å
• b: 8.047 ± 0.003 Å
• c: 11.436 ± 0.005 Å
• α: 90°
• β: 113.118 ± 0.006°
• γ: 90°
• Cell volume: 1051.2 ± 0.7 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: 0.073
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0712
• Weighted residual factors for all reflections included in the refinement: 0.0742
• Goodness-of-fit parameter for all reflections included in the refinement: 0.763
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No