Information card for entry 4078403

Structure parameters

• Formula: C52 H50 N4 Nb2 O
• Calculated formula: C52 H50 N4 Nb2 O
• SMILES: [Nb]1(N([c]23[cH]4[Nb]56789%10%11%122([cH]4[cH]5[cH]6[cH]37)[cH]2[cH]8[cH]9[cH]%10[cH]%11[c]%122N1c1ccccc1)c1ccccc1)(N(c1ccccc1)c1ccccc1)N(c1ccccc1)c1ccccc1.O(CC)CC
• Title of publication: Molecular Rearrangements of a Low-Valent Niobium Amide: Ligand C−H Bond Oxidative Addition and Reductive Elimination
• Authors of publication: Tayebani, Maryam; Feghali, Khalil; Gambarotta, Sandro; Yap, Glenn
• Journal of publication: Organometallics
• Year of publication: 1998
• Journal volume: 17
• Journal issue: 19
• Pages of publication: 4282
• a: 14.1827 ± 0.0007 Å
• b: 15.5713 ± 0.0008 Å
• c: 19.2238 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4245.4 ± 0.4 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0219
• Residual factor for significantly intense reflections: 0.0211
• Weighted residual factors for all reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.056
• Goodness-of-fit parameter for all reflections: 1.008
• Goodness-of-fit parameter for significantly intense reflections: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No