Information card for entry 4504361

Structure parameters

• Chemical name: NS10b 2-amino-4-(4-pyridyl)-6-methylpyrimidine
• Formula: C10 H10 N4
• Calculated formula: C10 H10 N4
• SMILES: n1c(N)nc(cc1C)c1ccncc1
• Title of publication: Balancing Hydrogen-Bond Donors and Acceptors in a Family of Bifunctional Aromatic N-Heterocycles
• Authors of publication: B. Aakeröy, Christer; Schultheiss, Nate; Desper, John; Moore, Curtis
• Journal of publication: Crystal Growth & Design
• Year of publication: 2007
• Journal volume: 7
• Journal issue: 11
• Pages of publication: 2324
• a: 12.7944 ± 0.0009 Å
• b: 12.9712 ± 0.0009 Å
• c: 23.1035 ± 0.0015 Å
• α: 90°
• β: 90.246 ± 0.004°
• γ: 90°
• Cell volume: 3834.2 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.1495
• Residual factor for significantly intense reflections: 0.1079
• Weighted residual factors for significantly intense reflections: 0.265
• Weighted residual factors for all reflections included in the refinement: 0.3066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.26
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No