Information card for entry 7701826

Structure parameters

• Chemical name: Bis-[4,6-di(pyrazol-1-yl)pyrimidine]-di[isothiocyanato]iron(II)methanol solvate
• Formula: C23 H20 Fe N14 O S2
• Calculated formula: C23 H20 Fe N14 O S2
• 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: 13.1916 ± 0.0003 Å
• b: 14.3276 ± 0.0003 Å
• c: 15.8098 ± 0.0004 Å
• α: 90°
• β: 110.841 ± 0.002°
• γ: 90°
• Cell volume: 2792.61 ± 0.12 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0448
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0958
• Weighted residual factors for all reflections included in the refinement: 0.1007
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No