Information card for entry 7116197

Structure parameters

• Common name: Complex 5
• Formula: C39 H60 N3 Nb
• Calculated formula: C39 H60 N3 Nb
• SMILES: C[C]12=[CH]3[C]4(C)=[N](c5c(cccc5C(C)C)C(C)C)[Nb]56234([C]1(=[C]5(CC)N6C(C)(C)C)CC)=Nc1c(cccc1C(C)C)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: 12.5601 ± 0.0004 Å
• b: 35.993 ± 0.0011 Å
• c: 9.2081 ± 0.0003 Å
• α: 90°
• β: 116.264 ± 0.002°
• γ: 90°
• Cell volume: 3733 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0685
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No