Information card for entry 2005433

Structure parameters

• Chemical name: N,N'-hexamethylenebis(3-pyridinecarboxamide)
• Formula: C18 H22 N4 O2
• Calculated formula: C18 H22 N4 O2
• SMILES: O=C(c1cccnc1)NCCCCCCNC(=O)c1cccnc1
• Title of publication: Anticancer and Antifertility Agents. II. <i>N</i>,<i>N</i>'-Hexamethylenebis(3-pyridinecarboxamide)
• Authors of publication: Liu, Q.; Zhang, S.-W.; Wei, Y. G.; Shao, M.-C.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 9
• Pages of publication: 2260 - 2261
• a: 5.224 ± 0.001 Å
• b: 5.096 ± 0.001 Å
• c: 31.006 ± 0.006 Å
• α: 90°
• β: 94.53 ± 0.03°
• γ: 90°
• Cell volume: 822.8 ± 0.3 ų
• Cell temperature: 296 ± 0.1 K
• Ambient diffraction temperature: 296 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: 0.0691
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for all reflections: 0.0874
• Weighted residual factors for significantly intense reflections: 0.0639
• Goodness-of-fit parameter for significantly intense reflections: 1.62
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No