Information card for entry 4077006

Structure parameters

• Formula: C75 H78 N6 Na2 O3 Ta
• Calculated formula: C75 H78 N6 Na2 O3 Ta
• SMILES: [Ta]123(n4cccc4C(c4n1ccc4)(c1ccccc1)c1ccccc1)(n1cccc1C(c1n2ccc1)(c1ccccc1)c1ccccc1)n1cccc1C(c1n3ccc1)(c1ccccc1)c1ccccc1.[Na][O](CC)CC.[Na][O](CC)CC.O(CC)CC
• 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: 13.29 ± 0.001 Å
• b: 13.448 ± 0.001 Å
• c: 18.868 ± 0.002 Å
• α: 81.324 ± 0.001°
• β: 77.388 ± 0.002°
• γ: 85.026 ± 0.001°
• Cell volume: 3248.1 ± 0.5 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0413
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.0868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No