Information card for entry 4335236

Structure parameters

• Formula: C7 H12 N2 O
• Calculated formula: C7 H12 N2 O
• SMILES: O=C1NC=CN1C(C)(C)C
• 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: 12.0988 ± 0.0017 Å
• b: 10.6355 ± 0.0015 Å
• c: 12.013 ± 0.0017 Å
• α: 90°
• β: 94.073 ± 0.002°
• γ: 90°
• Cell volume: 1541.9 ± 0.4 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.1271
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1059
• Weighted residual factors for all reflections included in the refinement: 0.1287
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No