Information card for entry 4504542

Structure parameters

• Formula: C16 H18 N4 O2
• Calculated formula: C16 H18 N4 O2
• SMILES: c1ncccc1C(=O)NCCCCNC(=O)c1cnccc1
• Title of publication: Amide-to-Amide Hydrogen Bonds in the Presence of a Pyridine Functionality: Crystal Structures of Bis(pyridinecarboxamido)alkanes
• Authors of publication: Sarkar, Madhushree; Biradha, Kumar
• Journal of publication: Crystal Growth & Design
• Year of publication: 2006
• Journal volume: 6
• Journal issue: 1
• Pages of publication: 202
• a: 29.146 ± 0.006 Å
• b: 5.424 ± 0.0011 Å
• c: 9.852 ± 0.002 Å
• α: 90°
• β: 99.29 ± 0.03°
• γ: 90°
• Cell volume: 1537.1 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0825
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No