Information card for entry 4113116

Structure parameters

• Common name: (1-AdC(P)O)Nb(N[Np]Ar)3
• Formula: C50 H75 N3 Nb O P
• Calculated formula: C50 H75 N3 Nb O P
• SMILES: [Nb]1(P=C(O1)C12CC3CC(C1)CC(C2)C3)(N(c1cc(cc(c1)C)C)CC(C)(C)C)(N(c1cc(cc(c1)C)C)CC(C)(C)C)N(c1cc(cc(c1)C)C)CC(C)(C)C
• Title of publication: Phosphaalkynes from Acid Chlorides via P for O(Cl) Metathesis: A Recyclable Niobium Phosphide (P3-) Reagent that Effects C-P Triple-Bond Formation
• Authors of publication: Joshua S. Figueroa; Christopher C. Cummins
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 13916 - 13917
• a: 12.5441 ± 0.001 Å
• b: 34.834 ± 0.003 Å
• c: 12.2793 ± 0.001 Å
• α: 90°
• β: 115.995 ± 0.001°
• γ: 90°
• Cell volume: 4822.8 ± 0.7 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 6
• 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: 0.1362
• Residual factor for significantly intense reflections: 0.0906
• Weighted residual factors for significantly intense reflections: 0.1833
• Weighted residual factors for all reflections included in the refinement: 0.2001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No