Information card for entry 4516577

Structure parameters

• Common name: pyrazine
• Chemical name: pyrazine phase IV
• Formula: C4 H4 N2
• Calculated formula: C4 H4 N2
• SMILES: c1nccnc1
• Title of publication: Discrete CH···N Bonded Patterns Modified by Temperature and Pressure in Four Pyrazine 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: 12
• Pages of publication: 5670
• a: 9.267 ± 0.014 Å
• b: 5.516 ± 0.009 Å
• c: 3.544 ± 0.004 Å
• α: 90°
• β: 94.91 ± 0.13°
• γ: 90°
• Cell volume: 180.5 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Ambient diffracton pressure: 1750000 kPa
• 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: 0.0561
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.0836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.299
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No