Information card for entry 4345050

Structure parameters

• Common name: bmkxr50
• Formula: C54 H78 N6 Nb2
• Calculated formula: C54 H78 N6 Nb2
• SMILES: C1(=CC(C)=[N](c2c(cc(cc2C)C)C)[Nb]23([H][Nb]43([H]2)([N](=C(C=C(C)N4c2c(cc(cc2C)C)C)C)c2c(cc(cc2C)C)C)=NC(C)(C)C)(N1c1c(cc(cc1C)C)C)=NC(C)(C)C)C
• Title of publication: Redox-Initiated Reactivity of Dinuclear β-Diketiminatoniobium Imido Complexes.
• Authors of publication: Kriegel, Benjamin M.; Naested, Lara C. E.; Nocton, Grégory; Lakshmi, K. V.; Lohrey, Trevor D.; Bergman, Robert G.; Arnold, John
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 3
• Pages of publication: 1626 - 1637
• a: 12.1729 ± 0.0005 Å
• b: 15.8007 ± 0.0006 Å
• c: 13.4968 ± 0.0005 Å
• α: 90°
• β: 93.481 ± 0.002°
• γ: 90°
• Cell volume: 2591.19 ± 0.17 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0619
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0979
• Weighted residual factors for all reflections included in the refinement: 0.1094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No