Information card for entry 2102094

Structure parameters

• Common name: 2-Methylpyrazine
• Chemical name: pyrazine, 2-methyl
• Formula: C5 H6 N2
• Calculated formula: C5 H6 N2
• SMILES: n1c(cncc1)C
• Title of publication: Determining the crystal structure of twinned 2-methylpyrazine
• Authors of publication: Boese, Roland; Gehrke, Annette; Kapon, Moshe; Herbstein, Frank H.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 4
• Pages of publication: 677 - 681
• a: 13.799 ± 0.002 Å
• b: 13.799 ± 0.002 Å
• c: 10.876 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2070.9 ± 0.6 ų
• Cell temperature: 168 ± 2 K
• Ambient diffraction temperature: 168 ± 2 K
• Number of distinct elements: 3
• Space group number: 82
• Hermann-Mauguin space group symbol: I -4
• Hall space group symbol: I -4
• Residual factor for all reflections: 0.0226
• Residual factor for significantly intense reflections: 0.0213
• Weighted residual factors for all reflections included in the refinement: 0.0501
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No