Information card for entry 4335238

Structure parameters

• Formula: C11 H14 N2 S
• Calculated formula: C11 H14 N2 S
• SMILES: S=C1Nc2c(N1C(C)(C)C)cccc2
• Title of publication: Structural Characterization of 2-Imidazolones: Comparison with their Heavier Chalcogen Counterparts
• Authors of publication: Yi Rong; Ahmed Al-Harbi; Benjamin Kriegel; Gerard Parkin
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 7172 - 7182
• a: 7.7333 ± 0.0005 Å
• b: 16.9079 ± 0.001 Å
• c: 8.4588 ± 0.0005 Å
• α: 90°
• β: 106.225 ± 0.001°
• γ: 90°
• Cell volume: 1061.97 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0449
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No