Information card for entry 4330421

Structure parameters

• Common name: (tpaMes)V(NpTol)
• Chemical name: (tpaMes)V(NpTol)
• Formula: C49 H52 N5 V
• Calculated formula: C49 H52 N5 V
• SMILES: [V]123(n4c(C[N]3(Cc3n1c(cc3)c1c(cc(cc1C)C)C)Cc1n2c(cc1)c1c(cc(C)cc1C)C)ccc4c1c(cc(cc1C)C)C)=Nc1ccc(C)cc1
• Title of publication: Well-Defined Vanadium Organoazide Complexes and Their Conversion to Terminal Vanadium Imides: Structural Snapshots and Evidence for a Nitrene Capture Mechanism
• Authors of publication: W. Hill Harman; Michael F. Lichterman; Nicholas A. Piro; Christopher J. Chang
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 10037 - 10042
• a: 17.1269 ± 0.0004 Å
• b: 10.7324 ± 0.0003 Å
• c: 21.7556 ± 0.0005 Å
• α: 90°
• β: 93.621 ± 0.002°
• γ: 90°
• Cell volume: 3990.97 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0899
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.0974
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No