Information card for entry 2239874

Structure parameters

• Chemical name: 2,5-Bis(4-methylpyridin-2-yl)pyrazine chloroform disolvate
• Formula: C18 H16 Cl6 N4
• Calculated formula: C18 H16 Cl6 N4
• SMILES: c1nc(c2cc(ccn2)C)cnc1c1cc(ccn1)C.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Crystal structure of 2,5-bis(4-methylpyridin-2-yl)pyrazine chloroform disolvate
• Authors of publication: Schmitt, Laurette; Stoeckli-Evans, Helen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 9
• Pages of publication: o893 - o894
• a: 16.4498 ± 0.0017 Å
• b: 6.0691 ± 0.0004 Å
• c: 21.605 ± 0.003 Å
• α: 90°
• β: 93.885 ± 0.009°
• γ: 90°
• Cell volume: 2152 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes