Information card for entry 7040064

Structure parameters

• Common name: (BDI)Nb(NtBu)CpH
• Formula: C38 H56 N3 Nb
• Calculated formula: C38 H56 N3 Nb
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[NbH]12345(=NC(C)(C)C)[N](=C(C)C=C(C)N1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: Unusual κ1 coordination of a β-diketiminate ligand in niobium complexes.
• Authors of publication: Ziegler, Jessica A.; Bergman, Robert G.; Arnold, John
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 32
• Pages of publication: 12661 - 12668
• a: 16.8167 ± 0.0005 Å
• b: 19.9697 ± 0.0006 Å
• c: 20.4459 ± 0.0005 Å
• α: 90°
• β: 90.001 ± 0.001°
• γ: 90°
• Cell volume: 6866.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0377
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0766
• Weighted residual factors for all reflections included in the refinement: 0.0803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No