Information card for entry 4503671

Structure parameters

• Formula: C18 H16 N6 O2
• Calculated formula: C18 H16 N6 O2
• SMILES: O=C(Nc1cccnc1)Nc1ccc(NC(=O)Nc2cccnc2)cc1
• Title of publication: Gradual Transition from NH···Pyridyl Hydrogen Bonding to the NH···O Tape Synthon in Pyridyl Ureas
• Authors of publication: Byrne, Peter; Turner, David R.; Lloyd, Gareth O.; Clarke, Nigel; Steed, Jonathan W.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2008
• Journal volume: 8
• Journal issue: 9
• Pages of publication: 3335
• a: 6.276 ± 0.003 Å
• b: 7.316 ± 0.004 Å
• c: 17.205 ± 0.008 Å
• α: 80.168 ± 0.014°
• β: 83.754 ± 0.015°
• γ: 85.013 ± 0.013°
• Cell volume: 771.9 ± 0.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1219
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.1496
• Weighted residual factors for all reflections included in the refinement: 0.1749
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No