Information card for entry 2231593

Structure parameters

• Chemical name: <i>N</i>^1^,<i>N</i>^3^-Bis(pyridin-3-ylmethyl)isophthalamide dihydrate
• Formula: C20 H22 N4 O4
• Calculated formula: C20 H22 N4 O4
• SMILES: O=C(c1cccc(c1)C(=O)NCc1cccnc1)NCc1cccnc1.O.O
• Title of publication: <i>N</i>^1^,<i>N</i>^3^-Bis(pyridin-3-ylmethyl)isophthalamide dihydrate
• Authors of publication: Dong, Ying-ying; Cao, Xi-chuan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: o2339
• a: 23.0097 ± 0.0008 Å
• b: 7.004 ± 0.0002 Å
• c: 12.4483 ± 0.0004 Å
• α: 90°
• β: 107.493 ± 0.002°
• γ: 90°
• Cell volume: 1913.39 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0481
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes