Information card for entry 7701813

Structure parameters

• Chemical name: Bis-[4,6-di(pyrazol-1-yl)pyrimidine]-di[isothiocyanato]iron(II)
• Formula: C22 H16 Fe N14 S2
• Calculated formula: C22 H16 Fe N14 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: 8.1002 ± 0.0004 Å
• b: 11.565 ± 0.0006 Å
• c: 14.0754 ± 0.0007 Å
• α: 101.393 ± 0.004°
• β: 93.048 ± 0.004°
• γ: 91.065 ± 0.004°
• Cell volume: 1290.19 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0324
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections included in the refinement: 0.0753
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No