Information card for entry 4117888

Structure parameters

• Formula: C16 H18 Br2 Cl3 N2 Nb O2
• Calculated formula: C16 H18 Br2 Cl3 N2 Nb O2
• SMILES: [Nb]1(Cl)(Cl)(Cl)([O](CC[O]1C)C)=NN(c1ccc(Br)cc1)c1ccc(Br)cc1
• Title of publication: Groups 5 and 6 Terminal Hydrazido(2-) Complexes: Nβ Substituent Effects on Ligand-to-Metal Charge-Transfer Energies and Oxidation States
• Authors of publication: Ian A. Tonks; Alec C. Durrell; Harry B. Gray; John E. Bercaw
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 7301 - 7304
• a: 8.8532 ± 0.0004 Å
• b: 26.636 ± 0.0013 Å
• c: 9.448 ± 0.0005 Å
• α: 90°
• β: 99.838 ± 0.002°
• γ: 90°
• Cell volume: 2195.21 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.043
• Residual factor for significantly intense reflections: 0.0247
• Weighted residual factors for significantly intense reflections: 0.0401
• Weighted residual factors for all reflections included in the refinement: 0.0408
• Goodness-of-fit parameter for all reflections included in the refinement: 1.445
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No