Information card for entry 4077005

Structure parameters

• Formula: C60 H70 Li N4 O4 Ta
• Calculated formula: C60 H70 Li N4 O4 Ta
• SMILES: [Ta]12(n3cccc3C(c3n1ccc3)(c1ccccc1)c1ccccc1)(n1cccc1C(c1n2ccc1)(c1ccccc1)c1ccccc1)(C)C.[Li]([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1
• Title of publication: Tantalum Complexes of Diphenyldipyrrolide Dianion: Partial Hydrogenation of a Phenyl Ring
• Authors of publication: Aharonian, Ghazar; Gambarotta, Sandro; Yap, Glenn P. A.
• Journal of publication: Organometallics
• Year of publication: 2002
• Journal volume: 21
• Journal issue: 20
• Pages of publication: 4257
• a: 14.57 ± 0.001 Å
• b: 19.954 ± 0.002 Å
• c: 18.371 ± 0.001 Å
• α: 90°
• β: 91.129 ± 0.001°
• γ: 90°
• Cell volume: 5340 ± 0.7 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 6
• 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: 0.0449
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0663
• Weighted residual factors for all reflections included in the refinement: 0.073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No