Information card for entry 4072357

Structure parameters

• Formula: C13 H15 N3 O2 Si
• Calculated formula: C13 H15 N3 O2 Si
• SMILES: [Si]12(Oc3c(N2C(=O)c2[n]1ccn2C)cccc3)(C)C
• Title of publication: Ring Opening of Organosilicon-Substituted Benzoxazolinone: A Convenient Route to Chelating Ureato and Carbamido Ligands
• Authors of publication: Wagler, Jörg; Hill, Anthony F.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 24
• Pages of publication: 6579
• a: 7.2892 ± 0.0001 Å
• b: 9.8847 ± 0.0002 Å
• c: 18.3983 ± 0.0004 Å
• α: 90°
• β: 98.578 ± 0.001°
• γ: 90°
• Cell volume: 1310.8 ± 0.04 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0481
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0953
• Weighted residual factors for all reflections included in the refinement: 0.1011
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No