Information card for entry 2017814

Structure parameters

• Chemical name: <i>N</i>,<i>N</i>'-(butane-1,4-diyl)bis(pyridine-2-carboxamide)
• Formula: C16 H18 N4 O2
• Calculated formula: C16 H18 N4 O2
• SMILES: O=C(c1ccccn1)NCCCCNC(=O)c1ccccn1
• Title of publication: Amide hydrogen bonding: control of the molecular and extended structures of two symmetrical pyridine-2-carboxamide derivatives
• Authors of publication: Munro, Orde Q.; Wilson, Colin
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: o535 - o539
• a: 5.3215 ± 0.0002 Å
• b: 7.2734 ± 0.0004 Å
• c: 9.7993 ± 0.0005 Å
• α: 83.509 ± 0.004°
• β: 77.256 ± 0.004°
• γ: 81.005 ± 0.004°
• Cell volume: 364.18 ± 0.03 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: 0.0513
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1313
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes