Information card for entry 2003943

Structure parameters

• Chemical name: 2-Cyanoimino-5,5-diphenyl-4-imidazolinone Monohydrate
• Formula: C16 H14 N4 O2
• Calculated formula: C16 H14 N4 O2
• SMILES: C1(=N\C#N)\NC(C(=O)N1)(c1ccccc1)c1ccccc1.O
• Title of publication: 2-Cyanoimino-5,5-diphenyl-4-imidazolinone Monohydrate
• Authors of publication: Dupont, L.; Masereel, B.; Lambert, D.; Scriba, G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 9
• Pages of publication: 1901 - 1903
• a: 11.576 ± 0.002 Å
• b: 10.6933 ± 0.0007 Å
• c: 11.582 ± 0.002 Å
• α: 90°
• β: 101.448 ± 0.009°
• γ: 90°
• Cell volume: 1405.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0467
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for all reflections: 0.1063
• Weighted residual factors for significantly intense reflections: 0.1025
• Goodness-of-fit parameter for all reflections: 1.073
• Goodness-of-fit parameter for significantly intense reflections: 1.192
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes