Information card for entry 7040893

Structure parameters

• Formula: C28 H25 N17 Si
• Calculated formula: C28 H25 N17 Si
• SMILES: [Si]1(N=N#N)(N=N#N)([n]2ccccc2c2[n]1cccc2)(n1nc(nn1)c1ccc(cc1)C)n1nc(nn1)c1ccc(cc1)C.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: 10.8508 ± 0.0006 Å
• b: 24.9343 ± 0.0013 Å
• c: 11.6091 ± 0.0006 Å
• α: 90°
• β: 110.092 ± 0.002°
• γ: 90°
• Cell volume: 2949.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.099
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No