Information card for entry 4105312

Structure parameters

• Formula: C45.5 H74 As N3 Na Nb O
• Calculated formula: C45.504 H74.008 As N3 Na Nb O1.001
• SMILES: N(c1cc(cc(c1)C)C)(CC(C)(C)C)[Nb](N(c1cc(cc(c1)C)C)CC(C)(C)C)(#[As])N(CC(C)(C)C)c1cc(C)cc(C)c1.CCCCC.C1CCCO1.[Na+]
• Title of publication: Triple-Bond Reactivity of an AsP Complex Intermediate: Synthesis Stemming from Molecular Arsenic, As4
• Authors of publication: Heather A. Spinney; Nicholas A. Piro; Christopher C. Cummins
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 16233 - 16243
• a: 20.6006 ± 0.001 Å
• b: 11.2495 ± 0.0005 Å
• c: 22.3478 ± 0.001 Å
• α: 90°
• β: 115.889 ± 0.001°
• γ: 90°
• Cell volume: 4659.3 ± 0.4 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: 0.0492
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No