Information card for entry 7033443

Structure parameters

• Formula: C20 H12 Cu N10 O4
• Calculated formula: C20 H12 Cu N10 O4
• SMILES: [Cu]1234([n]5ccncc5C(=O)N1C(=O)c1cncc[n]21)[n]1ccncc1C(=O)N3C(=O)c1cncc[n]41
• 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: 8.8489 ± 0.0004 Å
• b: 27.4492 ± 0.0014 Å
• c: 8.5398 ± 0.0004 Å
• α: 90°
• β: 92.34 ± 0.002°
• γ: 90°
• Cell volume: 2072.55 ± 0.17 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• 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: 0.0402
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.0871
• Goodness-of-fit parameter for all reflections included in the refinement: 1.172
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No