Information card for entry 7116198

Structure parameters

• Common name: Complex 6
• Formula: C40 H60 N3 Nb
• Calculated formula: C40 H60 N3 Nb
• SMILES: C[C]12=[CH]3[C]4(C)=[N](c5c(cccc5C(C)C)C(C)C)[Nb]234(=Nc2c(cccc2C(C)C)C(C)C)N(C(C)(C)C)[C@@H]2[C@H]1[C@H]1CC[C@@H]2C1.C[C]12=[CH]3[C]4(C)=[N](c5c(cccc5C(C)C)C(C)C)[Nb]234(=Nc2c(cccc2C(C)C)C(C)C)N(C(C)(C)C)[C@H]2[C@@H]1[C@@H]1CC[C@H]2C1
• Title of publication: Regioselective [2+2] and [4+2] cycloaddition reactivity in an asymmetric niobium(bisimido) moiety towards unsaturated organic molecules.
• Authors of publication: Obenhuber, A. H.; Gianetti, T. L.; Bergman, R. G.; Arnold, J.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2014
• Journal volume: 51
• Journal issue: 7
• Pages of publication: 1278 - 1281
• a: 34.02 ± 0.003 Å
• b: 13.276 ± 0.0013 Å
• c: 16.2477 ± 0.0016 Å
• α: 90°
• β: 96.893 ± 0.005°
• γ: 90°
• Cell volume: 7285.2 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0417
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0638
• Weighted residual factors for all reflections included in the refinement: 0.0694
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No