Information card for entry 2242144

Structure parameters

• Chemical name: 3,6-Dimethyl-<i>N</i>^2^,<i>N</i>^5^-bis(pyridin-2-ylmethyl)pyrazine-2,5-dicarboxamide
• Formula: C20 H20 N6 O2
• Calculated formula: C20 H20 N6 O2
• SMILES: O=C(NCc1ncccc1)c1nc(c(nc1C)C(=O)NCc1ncccc1)C
• Title of publication: The crystal structures of three pyrazine-2,5-dicarboxamides: three-dimensional supramolecular structures
• Authors of publication: Cati, Dilovan S.; Stoeckli-Evans, Helen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 5
• Pages of publication: 729 - 734
• a: 8.7271 ± 0.0005 Å
• b: 5.295 ± 0.0004 Å
• c: 20.1403 ± 0.0013 Å
• α: 90°
• β: 99.834 ± 0.006°
• γ: 90°
• Cell volume: 917.01 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0393
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.0946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54186 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes