Information card for entry 4516360

Structure parameters

• Common name: pyrimidine
• Chemical name: pyrimidine phase III
• Formula: C4 H4 N2
• Calculated formula: C4 H4 N2
• SMILES: n1cnccc1
• Title of publication: CH···N Bonds and Dynamics in Isostructural Pyrimidine Polymorphs
• Authors of publication: Patyk, Ewa; Podsiadło, Marcin; Katrusiak, Andrzej
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 8
• Pages of publication: 4039
• a: 22.096 ± 0.012 Å
• b: 9.507 ± 0.005 Å
• c: 3.6415 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 95.05 ± 0.06°
• Cell volume: 762 ± 0.7 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Ambient diffracton pressure: 1020000 kPa
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 1 21/a
• Hall space group symbol: -P 2ac
• Residual factor for all reflections: 0.0517
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0649
• Weighted residual factors for all reflections included in the refinement: 0.0696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.194
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No