Information card for entry 7033441

Structure parameters

• Formula: C10 H7 N5 O2
• Calculated formula: C10 H7 N5 O2
• SMILES: c1nccnc1C(=O)NC(=O)c1cnccn1
• Title of publication: Pyrazine-imide complexes: reversible redox and MOF building blocks.
• Authors of publication: Cowan, Matthew G.; Miller, Reece G.; Brooker, Sally
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 6
• Pages of publication: 2880 - 2892
• a: 9.998 ± 0.003 Å
• b: 6.884 ± 0.0019 Å
• c: 14.487 ± 0.004 Å
• α: 90°
• β: 95.037 ± 0.013°
• γ: 90°
• Cell volume: 993.2 ± 0.5 ų
• Cell temperature: 89 ± 2 K
• Ambient diffraction temperature: 89 ± 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: 0.1078
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1389
• Weighted residual factors for all reflections included in the refinement: 0.1675
• Goodness-of-fit parameter for all reflections included in the refinement: 0.914
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No