Information card for entry 2241012

Structure parameters

• Chemical name: 4-(3,4-Dicyanophenoxy)-<i>N</i>-[3-(dimethylamino)propyl]benzamide monohydrate
• Formula: C20 H22 N4 O3
• Calculated formula: C20 H22 N4 O3
• SMILES: O(c1cc(c(cc1)C#N)C#N)c1ccc(cc1)C(=O)NCCCN(C)C.O
• Title of publication: Crystal structure of 4-(3,4-dicyanophenoxy)-<i>N</i>-[3-(dimethylamino)propyl]benzamide monohydrate: a phenoxyphthalonitrile derivative
• Authors of publication: Çolak, Senem; Yıldız, Salih Zeki; Çaylak Delibaş, Nagihan; Pişkin, Hasan; Hökelek, Tuncer
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 9
• Pages of publication: 1042 - 1044
• a: 12.9004 ± 0.0004 Å
• b: 10.5012 ± 0.0003 Å
• c: 14.1343 ± 0.0004 Å
• α: 90°
• β: 99.819 ± 0.005°
• γ: 90°
• Cell volume: 1886.72 ± 0.1 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: 0.0705
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1213
• Weighted residual factors for all reflections included in the refinement: 0.1336
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes