Information card for entry 4073517

Structure parameters

• Chemical name: Tris(benzoxazolin-2-on-1-yl)phenylsilane
• Formula: C27 H17 N3 O6 Si
• Calculated formula: C27 H17 N3 O6 Si
• SMILES: [Si](N1C(=O)Oc2ccccc12)(N1C(=O)Oc2ccccc12)(N1C(=O)Oc2ccccc12)c1ccccc1
• Title of publication: Templated Rearrangement of Silylated Benzoxazolin-2-ones: A Novel Tridentate (ONO)2-Chelating Ligand System
• Authors of publication: Wagler, Jörg; Hill, Anthony F.
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 15
• Pages of publication: 3630
• a: 10.0718 ± 0.0006 Å
• b: 14.1564 ± 0.0009 Å
• c: 16.4521 ± 0.0009 Å
• α: 90°
• β: 99.678 ± 0.002°
• γ: 90°
• Cell volume: 2312.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0688
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.1099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No