Information card for entry 4310493

Structure parameters

• Formula: C18 H16 N6 O2
• Calculated formula: C18 H16 N6 O2
• SMILES: O=C(NCc1ncccc1)c1nccnc1C(=O)NCc1ncccc1
• 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: 4.9882 ± 0.0007 Å
• b: 12.079 ± 0.002 Å
• c: 14.454 ± 0.002 Å
• α: 107.082 ± 0.018°
• β: 98.61 ± 0.018°
• γ: 97.538 ± 0.018°
• Cell volume: 808.8 ± 0.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1408
• Residual factor for significantly intense reflections: 0.0766
• Weighted residual factors for significantly intense reflections: 0.1899
• Weighted residual factors for all reflections included in the refinement: 0.2149
• Goodness-of-fit parameter for all reflections included in the refinement: 0.845
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No