Information card for entry 4516578

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: 9.265 ± 0.011 Å
• b: 5.433 ± 0.007 Å
• c: 3.479 ± 0.004 Å
• α: 90°
• β: 96.15 ± 0.14°
• γ: 90°
• Cell volume: 174.1 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Ambient diffracton pressure: 2390000 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: 0.0487
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0445
• Weighted residual factors for all reflections included in the refinement: 0.0499
• Goodness-of-fit parameter for all reflections included in the refinement: 1.242
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No