Information card for entry 7040894

Structure parameters

• Formula: C28 H21 N17 Si
• Calculated formula: C28 H21 N17 Si
• SMILES: [Si]1(n2nc(nn2)c2ccccc2)(n2nc(nn2)c2ccccc2)(N=N#N)(N=N#N)[n]2cccc3ccc4ccc[n]1c4c23.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: 11.1045 ± 0.0003 Å
• b: 11.9991 ± 0.0004 Å
• c: 12.7949 ± 0.0004 Å
• α: 96.06 ± 0.001°
• β: 108.545 ± 0.001°
• γ: 111.168 ± 0.001°
• Cell volume: 1459.66 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0377
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No