Information card for entry 7040897

Structure parameters

• Formula: C12 H8 N16 Si
• Calculated formula: C12 H8 N16 Si
• SMILES: N(N#N)[Si]12([n]3c(c4ccccn24)nnn3)([n]2c(c3ccccn13)nnn2)N=N#N
• 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: 12.03 ± 0.004 Å
• b: 9.833 ± 0.003 Å
• c: 13.979 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1653.6 ± 0.9 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0854
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No