Information card for entry 2206263

Structure parameters

• Chemical name: N,N'-Bis(3-pyridylmethyl)benzene-1,4-dicarboxamide dihydrate
• Formula: C20 H22 N4 O4
• Calculated formula: C20 H22 N4 O4
• SMILES: O=C(c1ccc(cc1)C(=O)NCc1cccnc1)NCc1cccnc1.O.O
• Title of publication: <i>N</i>,<i>N</i>'-Bis(3-pyridylmethyl)benzene-1,4-dicarboxamide dihydrate
• Authors of publication: Ge, Chun-Hua; Kou, Hui-Zhong; Wang, Ru-Ji; Jiang, Yun-Bo; Cui, Ai-Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: o2024 - o2026
• a: 7.3871 ± 0.0007 Å
• b: 13.8981 ± 0.0016 Å
• c: 9.8971 ± 0.0012 Å
• α: 90°
• β: 108.441 ± 0.008°
• γ: 90°
• Cell volume: 963.93 ± 0.19 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0655
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0993
• Weighted residual factors for all reflections included in the refinement: 0.1291
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes