Information card for entry 4066023

Structure parameters

• Formula: C39 H66 Cl N3 Nb P2
• Calculated formula: C39 H66 Cl N3 Nb P2
• SMILES: [Nb]12([P](C)(C)CC[P]1(C)C)(Cl)(=NC(C)(C)C)[N](c1c(cccc1C(C)C)C(C)C)=C(C)C=C(N2c1c(cccc1C(C)C)C(C)C)C
• Title of publication: Synthesis, Characterization, and Reactions of Isolable (β-Diketiminato)Nb(III) Imido Complexes.
• Authors of publication: Tomson, Neil C.; Arnold, John; Bergman, Robert G.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 21
• Pages of publication: 5010 - 5025
• a: 13.1492 ± 0.0014 Å
• b: 19.025 ± 0.002 Å
• c: 16.8964 ± 0.0018 Å
• α: 90°
• β: 105.557 ± 0.001°
• γ: 90°
• Cell volume: 4072 ± 0.7 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• 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: 0.0528
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No