Information card for entry 4327087

Structure parameters

• Formula: C63 H108 N3 Na Nb O6 P5
• Calculated formula: C63 H108 N3 Na Nb O6 P5
• SMILES: N(CC(C)(C)C)(c1cc(cc(c1)C)C)[Nb]123(N(c4cc(cc(c4)C)C)CC(C)(C)C)[P]4=[P]2[P]3=[P]1P4N(c1cc(cc(c1)C)C)CC(C)(C)C.C1CC[O]([Na]([O]2CCCC2)([O]2CCCC2)([O]2CCCC2)([O]2CCCC2)[O]2CCCC2)C1
• 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: 45.936 ± 0.004 Å
• b: 12.7624 ± 0.001 Å
• c: 25.324 ± 0.002 Å
• α: 90°
• β: 107.793 ± 0.001°
• γ: 90°
• Cell volume: 14136 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0579
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No