Information card for entry 4516568

Structure parameters

• Common name: pyrazine
• Chemical name: pyrazine phase I
• Formula: C4 H4 N2
• Calculated formula: C4 H4 N2
• 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: 30.469 ± 0.003 Å
• b: 3.81 ± 0.0004 Å
• c: 11.0387 ± 0.001 Å
• α: 90°
• β: 99.714 ± 0.009°
• γ: 90°
• Cell volume: 1263.1 ± 0.2 ų
• Cell temperature: 305 ± 0.1 K
• Ambient diffraction temperature: 305 ± 0.1 K
• Ambient diffracton pressure: 100 kPa
• 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: 0.1646
• Residual factor for significantly intense reflections: 0.1193
• Weighted residual factors for significantly intense reflections: 0.3241
• Weighted residual factors for all reflections included in the refinement: 0.3603
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No