Information card for entry 2201691

Structure parameters

• Chemical name: N,N'-Bis[2-(2-pyridyl)methyl]pyridine-2,6-dicarboxamide hemihydrate
• Formula: C19 H18 N5 O2.5
• Calculated formula: C19 H18 N5 O2.5
• SMILES: O=C(c1cccc(n1)C(=O)NCc1ccccn1)NCc1ccccn1.O
• Title of publication: <i>N,N</i>'-Bis[2-(2-pyridyl)methyl]pyridine-2,6-dicarboxamide hemihydrate
• Authors of publication: Qi, Jian Ying; Chen, Jian; Yang, Qi Yun; Zhou, Zhong Yuan; Chan, Albert S. C.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 11
• Pages of publication: o1232 - o1233
• a: 17.784 ± 0.003 Å
• b: 17.611 ± 0.003 Å
• c: 14.217 ± 0.002 Å
• α: 90°
• β: 126.31 ± 0.003°
• γ: 90°
• Cell volume: 3588.1 ± 1 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1436
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1209
• Weighted residual factors for all reflections included in the refinement: 0.1365
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes