Information card for entry 2216391

Structure parameters

• Chemical name: <i>N</i>,<i>N</i>'-Bis(4-pyridylmethylene)benzene-1,4-diamine monohydrate
• Formula: C18 H16 N4 O
• Calculated formula: C18 H16 N4 O
• SMILES: N(=C\c1ccncc1)/c1ccc(/N=C/c2ccncc2)cc1.O
• Title of publication: <i>N</i>,<i>N</i>'-Bis(4-pyridylmethylene)benzene-1,4-diamine monohydrate
• Authors of publication: Qiang Wang; Da-Qi Wang; Yu-Ying Sun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4665 - o4665
• a: 8.478 ± 0.0012 Å
• b: 9.2472 ± 0.0015 Å
• c: 11.291 ± 0.002 Å
• α: 109.914 ± 0.003°
• β: 94.884 ± 0.002°
• γ: 102.663 ± 0.003°
• Cell volume: 799.6 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1211
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.1734
• Weighted residual factors for all reflections included in the refinement: 0.2305
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes