Information card for entry 2203174

Structure parameters

• Formula: C18 H16 N6 O2
• Calculated formula: C18 H16 N6 O2
• SMILES: O=C(NCc1ncccc1)c1nccnc1C(=O)NCc1ncccc1
• Title of publication: An orthorhombic polymorph of <i>N</i>,<i>N</i>'-bis(2-pyridylmethyl)pyrazine-2,3-dicarboxamide
• Authors of publication: Dilovan S. Cati; Helen Stoeckli-Evans
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 2
• Pages of publication: o210 - o212
• a: 8.5131 ± 0.0006 Å
• b: 31.862 ± 0.002 Å
• c: 12.1757 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3302.6 ± 0.4 ų
• Cell temperature: 153 K
• Ambient diffraction temperature: 153 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0437
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0744
• Weighted residual factors for all reflections included in the refinement: 0.0785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes