Information card for entry 2219650

Structure parameters

• Chemical name: <i>N</i>-(1,10-Phenanthrolin-5-yl)-4-(2-pyridyl)benzamide monohydrate
• Formula: C24 H18 N4 O2
• Calculated formula: C24 H18 N4 O2
• SMILES: O=C(Nc1c2c(nccc2)c2ncccc2c1)c1ccc(cc1)c1ncccc1.O
• Title of publication: <i>N</i>-(1,10-Phenanthrolin-5-yl)-4-(2-pyridyl)benzamide monohydrate
• Authors of publication: Kobayashi, Masayuki; Masaoka, Shigeyuki; Sakai, Ken
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 10
• Pages of publication: o1979
• a: 8.226 ± 0.002 Å
• b: 9.357 ± 0.003 Å
• c: 13.849 ± 0.004 Å
• α: 73.638 ± 0.003°
• β: 82.883 ± 0.004°
• γ: 64.695 ± 0.003°
• Cell volume: 924.6 ± 0.5 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: 0.0774
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes