Information card for entry 4077009

Structure parameters

• Formula: C46 H44 N4 Na O Ta
• Calculated formula: C46 H44 N4 Na O Ta
• SMILES: [Ta]123456(n7cccc7C(c7n1ccc7)([C]16CC[CH]3=[CH]4[CH]5=1)c1ccccc1)n1cccc1C(c1n2ccc1)(c1ccccc1)c1ccccc1.[Na][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: 8.551 ± 0.003 Å
• b: 11.671 ± 0.003 Å
• c: 19.577 ± 0.006 Å
• α: 86.697 ± 0.002°
• β: 80.432 ± 0.003°
• γ: 74.575 ± 0.003°
• Cell volume: 1857 ± 1 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: 0.0498
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.0767
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No