Information card for entry 4310494

Structure parameters

• Formula: C18 H19 Cl3 Cu2 N6 O4
• Calculated formula: C18 H19 Cl3 Cu2 N6 O4
• SMILES: [Cu]12(Cl)(Cl)[n]3ccccc3CN1C(=O)c1[n]2cc[n]2[Cu]3(Cl)[N](=C(O)c12)Cc1[n]3cccc1.O.O
• Title of publication: Self-Assembly of CuII and NiII [2 x 2] Grid Complexes and a Binuclear CuII Complex with a New Semiflexible Substituted Pyrazine Ligand: Multiple Anion Encapsulation and Magnetic Properties
• Authors of publication: Dilovan S. Cati; Joan Ribas; Jordi Ribas-Ariño; Helen Stoeckli-Evans
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 1021 - 1030
• a: 8.6859 ± 0.0007 Å
• b: 28.06 ± 0.002 Å
• c: 9.5334 ± 0.0009 Å
• α: 90°
• β: 107.894 ± 0.01°
• γ: 90°
• Cell volume: 2211.1 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.162
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0506
• Weighted residual factors for all reflections included in the refinement: 0.0808
• Goodness-of-fit parameter for all reflections included in the refinement: 0.503
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No