Information card for entry 4077292

Structure parameters

• Formula: C46 H58 N3 Nb O
• Calculated formula: C46 H58 N3 Nb O
• SMILES: [Nb]1(OC(c2ccccc2)c2ccccc2)([N](=[C]1(C)C)c1cc(cc(c1)C)C)(N(C(C)C)c1cc(C)cc(c1)C)N(C(C)C)c1cc(cc(c1)C)C
• Title of publication: Probing the Niobium Metallaaziridine Functionality
• Authors of publication: Mindiola, Daniel J.; Cummins, Christopher C.
• Journal of publication: Organometallics
• Year of publication: 2001
• Journal volume: 20
• Journal issue: 17
• Pages of publication: 3626
• a: 9.81 ± 0.007 Å
• b: 10.5 ± 0.007 Å
• c: 21.255 ± 0.014 Å
• α: 82.939 ± 0.011°
• β: 86.518 ± 0.012°
• γ: 76.679 ± 0.012°
• Cell volume: 2113 ± 2 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0664
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for all reflections: 0.0936
• Weighted residual factors for significantly intense reflections: 0.0877
• Goodness-of-fit parameter for all reflections: 0.926
• Goodness-of-fit parameter for significantly intense reflections: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No