Information card for entry 7120913

Structure parameters

• Formula: C28 H32 B2 F8 Fe N10 O S2
• Calculated formula: C28 H32 B2 F8 Fe N10 O 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: 19.7442 ± 0.001 Å
• b: 12.1364 ± 0.0005 Å
• c: 15.0558 ± 0.0009 Å
• α: 90°
• β: 103.004 ± 0.005°
• γ: 90°
• Cell volume: 3515.2 ± 0.3 ų
• Cell temperature: 20 K
• Ambient diffraction temperature: 20 K
• Number of distinct elements: 8
• 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: 0.0957
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No