Information card for entry 7040891

Structure parameters

• Formula: C45 H38 N6 P2
• Calculated formula: C45 H38 N6 P2
• SMILES: P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[n-]1nnnc1c1ccccc1.N#CC
• Title of publication: Synthesis of six-coordinate mono-, bis-, and tris(tetrazolato) complexes via [3 + 2] cycloadditions of nitriles to silicon-bound azido ligands.
• Authors of publication: Portius, Peter; Davis, Martin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 43
• Pages of publication: 17141 - 17152
• a: 10.1537 ± 0.0006 Å
• b: 9.6892 ± 0.0007 Å
• c: 19.2381 ± 0.0013 Å
• α: 90°
• β: 94.323 ± 0.003°
• γ: 90°
• Cell volume: 1887.3 ± 0.2 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0271
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.0655
• Weighted residual factors for all reflections included in the refinement: 0.0665
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No