Information card for entry 4503668

Structure parameters

• Formula: C14 H16 N6 O2
• Calculated formula: C14 H16 N6 O2
• SMILES: O=C(Nc1cccnc1)NCCNC(=O)Nc1cccnc1
• 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: 8.4334 ± 0.0006 Å
• b: 8.8676 ± 0.0006 Å
• c: 9.8416 ± 0.0007 Å
• α: 90°
• β: 112.234 ± 0.002°
• γ: 90°
• Cell volume: 681.27 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0808
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.146
• Weighted residual factors for all reflections included in the refinement: 0.1612
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No