Information card for entry 7120905

Structure parameters

• Chemical name: Bis[4-(isopropylsulfanyl)-2,6-di(pyrazol-1-yl)pyridine]iron(II)diperchlorate acetonitrile solvate
• Formula: C30 H33 Cl2 Fe N11 O8 S2
• Calculated formula: C30 H33 Cl2 Fe N11 O8 S2
• SMILES: [Fe]1234([n]5c(cc(cc5n5[n]2ccc5)SC(C)C)n2[n]1ccc2)[n]1c(cc(cc1n1[n]4ccc1)SC(C)C)n1[n]3ccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].CC#N
• 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: 20.4344 ± 0.0002 Å
• b: 11.806 ± 0.0001 Å
• c: 15.9788 ± 0.0002 Å
• α: 90°
• β: 100.515 ± 0.001°
• γ: 90°
• Cell volume: 3790.13 ± 0.07 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 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: 0.0409
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No