Information card for entry 2208522

Structure parameters

• Chemical name: Tetraaquabis(3-pyridinecarboxamide-κN)copper(II) bis(2,4,6-trinitrophenolate)
• Formula: C24 H24 Cu N10 O20
• Calculated formula: C24 H24 Cu N10 O20
• SMILES: [Cu]([OH2])([OH2])([OH2])([OH2])([n]1cccc(c1)C(=O)N)[n]1cccc(c1)C(=O)N.[O-]c1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O.[O-]c1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O
• Title of publication: Tetraaquabis(3-pyridinecarboxamide-κ<i>N</i>)copper(II) bis(2,4,6-trinitrophenolate)
• Authors of publication: Zeng, Ming-Hua; Zhu, Li-Hong; Liang, Hong; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 4
• Pages of publication: m822 - m823
• a: 7.154 ± 0.001 Å
• b: 14.36 ± 0.002 Å
• c: 15.704 ± 0.002 Å
• α: 84.85 ± 0.01°
• β: 88.61 ± 0.01°
• γ: 83.31 ± 0.01°
• Cell volume: 1595.7 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0619
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1341
• Weighted residual factors for all reflections included in the refinement: 0.141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes