Information card for entry 4077007

Structure parameters

• Formula: C66 H80 Cl2 Li N4 O6 Ta
• Calculated formula: C66 H80 Cl2 Li N4 O6 Ta
• SMILES: [Ta]12(Cl)(Cl)(n3cccc3C(c3ccccc3)(c3ccccc3)c3n1ccc3)n1cccc1C(c1ccccc1)(c1ccccc1)c1n2ccc1.[Li]([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1.O1CCCC1.O1CCCC1
• 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: 14.224 ± 0.002 Å
• b: 32.518 ± 0.004 Å
• c: 14.335 ± 0.002 Å
• α: 90°
• β: 112.804 ± 0.009°
• γ: 90°
• Cell volume: 6112.2 ± 1.5 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 7
• 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: 0.0828
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.0934
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No