Information card for entry 2222814

Structure parameters

• Chemical name: <i>N</i>,<i>N</i>'-<i>p</i>-Phenylenediisonicotinamide monohydrate
• Formula: C18 H16 N4 O3
• Calculated formula: C18 H16 N4 O3
• SMILES: O=C(c1ccncc1)Nc1ccc(cc1)NC(=O)c1ccncc1.O
• Title of publication: <i>N</i>,<i>N</i>'-<i>p</i>-Phenylenediisonicotinamide monohydrate
• Authors of publication: Song, Li; Chai, Wenxiang; Lan, Junwei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o1749
• a: 6.9936 ± 0.0014 Å
• b: 10.852 ± 0.002 Å
• c: 11.285 ± 0.002 Å
• α: 95.98 ± 0.03°
• β: 106.36 ± 0.03°
• γ: 94.68 ± 0.03°
• Cell volume: 811.8 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1256
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1085
• Weighted residual factors for all reflections included in the refinement: 0.1629
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes