Information card for entry 2219777

Structure parameters

• Chemical name: 1-(2-Pyridyl)-N,N'-dipyrimidin-2-ylmethanediamine
• Formula: C14 H13 N7
• Calculated formula: C14 H13 N7
• SMILES: c1cccc(C(Nc2ncccn2)Nc2ncccn2)n1
• Title of publication: 1-(2-Pyridyl)-<i>N</i>,<i>N</i>'-dipyrimidin-2-ylmethanediamine
• Authors of publication: Tabatabaee, Masoumeh; Hakimi, Fatemeh; Roshani, Mina; Mirjalili, Mohammad; Kavasi, Hamid Reza
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 11
• Pages of publication: o2112
• a: 9.5781 ± 0.0019 Å
• b: 9.3543 ± 0.0016 Å
• c: 15.975 ± 0.004 Å
• α: 90°
• β: 97.521 ± 0.017°
• γ: 90°
• Cell volume: 1419 ± 0.5 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 3
• 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: 0.0726
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1325
• Weighted residual factors for all reflections included in the refinement: 0.1404
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes