Information card for entry 2227537

Structure parameters

• Chemical name: <i>N</i>-[4-(Phenyliminomethyl)phenyl]acetamide 0.67-hydrate
• Formula: C15 H15.33333 N2 O1.666667
• Calculated formula: C15 H15.3333 N2 O1.66667
• SMILES: CC(=O)Nc1ccc(cc1)/C=N/c1ccccc1.O
• Title of publication: <i>N</i>-[4-(Phenyliminomethyl)phenyl]acetamide 0.67-hydrate
• Authors of publication: Mahmud, Tariq; Thebo, Khalid H.; Rehman, Rabia; Malik, Mohammad A.; Helliwell, Madeleine
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o2781
• a: 21.328 ± 0.004 Å
• b: 17.797 ± 0.003 Å
• c: 23.021 ± 0.004 Å
• α: 90°
• β: 117.244 ± 0.004°
• γ: 90°
• Cell volume: 7769 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1928
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.1187
• Goodness-of-fit parameter for all reflections included in the refinement: 0.757
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes