Information card for entry 2242145

Structure parameters

• Chemical name: <i>N</i>^2^,<i>N</i>^5^-Bis(pyridin-4-ylmethyl)pyrazine-2,5-dicarboxamide
• Formula: C18 H16 N6 O2
• Calculated formula: C18 H16 N6 O2
• SMILES: O=C(NCc1ccncc1)c1ncc(nc1)C(=O)NCc1ccncc1
• 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: 5.8663 ± 0.0006 Å
• b: 18.7539 ± 0.0017 Å
• c: 7.2943 ± 0.0008 Å
• α: 90°
• β: 101.606 ± 0.012°
• γ: 90°
• Cell volume: 786.08 ± 0.14 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• 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: 0.0439
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes