Information card for entry 7120901

Structure parameters

• Chemical name: Bis[4-(isopropylsulfanyl)-2,6-di(pyrazol-1-yl)pyridine]iron(II)diperchlorate hydrate
• Formula: C28 H32 Cl2 Fe N10 O9 S2
• Calculated formula: C28 H30 Cl2 Fe N10 O8.9 S2
• Title of publication: Role of Symmetry Breaking in the Structural Trapping of Light-Induced Excited Spin States
• Authors of publication: Kulmaczewski, Rafal; Trzop, Elzbieta; Kershaw Cook, Laurence J.; Collet, Eric; CHASTANET, Guillaume; Halcrow, Malcolm
• Journal of publication: Chemical Communications
• Year of publication: 2017
• a: 20.4689 ± 0.0005 Å
• b: 11.8194 ± 0.0003 Å
• c: 15.6562 ± 0.0005 Å
• α: 90°
• β: 103.345 ± 0.003°
• γ: 90°
• Cell volume: 3685.43 ± 0.18 ų
• Cell temperature: 250 ± 2 K
• Ambient diffraction temperature: 250 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0811
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.1737
• Weighted residual factors for all reflections included in the refinement: 0.1902
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No