Information card for entry 2222100

Structure parameters

• Chemical name: <i>N</i>,<i>N</i>'-(Phenyliminodimethylene)diprop-2-enamide hemihydrate
• Formula: C14 H18 N3 O2.5
• Calculated formula: C14 H18 N3 O2.5
• SMILES: N(CN(CNC(=O)C=C)c1ccccc1)C(=O)C=C.O
• Title of publication: <i>N</i>,<i>N</i>'-(Phenyliminodimethylene)diprop-2-enamide hemihydrate
• Authors of publication: Tamilvendan, Dhanapal; Venkatesa Prabhu, Ganesan; Fronczek, Frank R.; Vembu, Nagarajan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 6
• Pages of publication: o1343
• a: 17.074 ± 0.002 Å
• b: 9.8366 ± 0.0015 Å
• c: 16.316 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2740.3 ± 0.6 ų
• Cell temperature: 90 ± 0.5 K
• Ambient diffraction temperature: 90 ± 0.5 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0651
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1087
• Weighted residual factors for all reflections included in the refinement: 0.1195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes