Information card for entry 7701820

Structure parameters

• Chemical name: 2,4-Bis(4-chloropyrazol-1-yl)-6H-1,3,5-triazine acetonitrile solvate
• Formula: C11 H8 Cl2 N8
• Calculated formula: C11 H8 Cl2 N8
• Title of publication: Molecular Squares, Coordination Polymers and Mononuclear Complexes Supported by 2,4-Dipyrazolyl-6H-1,3,5-triazine and 4,6-Dipyrazolylpyrimidine Ligands
• Authors of publication: Capel Berdiell, Izar; Farmiloe, Sarah E.; Kulmaczewski, Rafal; Halcrow, Malcolm
• Journal of publication: Dalton Transactions
• Year of publication: 2019
• a: 3.9058 ± 0.0004 Å
• b: 16.7955 ± 0.0015 Å
• c: 20.5409 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1347.48 ± 0.19 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0375
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No