Information card for entry 7116196

Structure parameters

• Common name: Complex 4
• Formula: C47 H60 N3 Nb
• Calculated formula: C47 H60 N3 Nb
• SMILES: C[C]12=[CH]3[C]4(C)=[N](c5c(cccc5C(C)C)C(C)C)[Nb]234(N(c2c(cccc2C(C)C)C(C)C)C(=C1c1ccccc1)c1ccccc1)=NC(C)(C)C
• 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: 10.714 ± 0.0019 Å
• b: 11.714 ± 0.002 Å
• c: 18.976 ± 0.003 Å
• α: 86.853 ± 0.01°
• β: 76.422 ± 0.009°
• γ: 65.449 ± 0.008°
• Cell volume: 2103.3 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0387
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0809
• Weighted residual factors for all reflections included in the refinement: 0.0883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No