Information card for entry 2200608

Structure parameters

• Common name: 2,6DMP
• Chemical name: 2,6-dimethylpyrazine
• Formula: C6 H8 N2
• Calculated formula: C6 H8 N2
• SMILES: n1cc(nc(c1)C)C
• Title of publication: 2,6-Dimethylpyrazine at 20K: a neutron-diffraction study
• Authors of publication: Kaiser-Morris, Erika; Nicolaï, Beatrice; Cousson, Alain; Paulus, Werner; Fillaux, Francois
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 11
• Pages of publication: o1113 - o1115
• a: 7.288 ± 0.005 Å
• b: 10.73 ± 0.01 Å
• c: 7.444 ± 0.007 Å
• α: 90°
• β: 90.1 ± 0.08°
• γ: 90°
• Cell volume: 582.1 ± 0.9 ų
• Cell temperature: 20 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for all reflections included in the refinement: 0.0186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0328
• Diffraction radiation probe: neutron
• Diffraction radiation wavelength: 0.8308 Å
• Diffraction radiation type: Neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes