Information card for entry 4327088

Structure parameters

• Formula: C43 H68 N3 Na Nb O P3
• Calculated formula: C43 H68 N3 Na Nb O P3
• SMILES: N(c1cc(C)cc(c1)C)(CC(C)(C)C)[Nb]12(N(c3cc(cc(c3)C)C)CC(C)(C)C)(N(c3cc(cc(c3)C)C)CC(C)(C)C)P3P1P23.C1OCCC1.[Na+]
• Title of publication: White Phosphorus Activation at a Metal-Phosphorus Triple Bond: a New Route to cyclo-Triphosphorus or cyclo-Pentaphosphorus Complexes of Niobium
• Authors of publication: Daniel Tofan; Brandi M. Cossairt; Christopher C. Cummins
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 12349 - 12358
• a: 12.89 ± 0.0009 Å
• b: 19.0324 ± 0.0014 Å
• c: 19.1027 ± 0.0014 Å
• α: 90°
• β: 100.187 ± 0.001°
• γ: 90°
• Cell volume: 4612.5 ± 0.6 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: 0.054
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.0842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No