Information card for entry 4516574

Structure parameters

• Common name: pyrazine
• Chemical name: pyrazine phase III
• 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: 9.301 ± 0.0019 Å
• b: 5.735 ± 0.0011 Å
• c: 3.712 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 198 ± 0.07 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Ambient diffracton pressure: 860000 kPa
• Number of distinct elements: 3
• Space group number: 58
• Hermann-Mauguin space group symbol: P m n n
• Hall space group symbol: -P 2n 2
• Residual factor for all reflections: 0.0737
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.0847
• Weighted residual factors for all reflections included in the refinement: 0.0883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.332
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No