Information card for entry 7120908

Structure parameters

• Formula: C29 H33 B2 F8 Fe N11 O2 S2
• Calculated formula: C29 H33 B2 F8 Fe N11 O2 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: 20.2896 ± 0.0005 Å
• b: 12.0942 ± 0.0003 Å
• c: 15.3831 ± 0.0004 Å
• α: 90°
• β: 101.088 ± 0.002°
• γ: 90°
• Cell volume: 3704.34 ± 0.16 ų
• Cell temperature: 15 ± 1 K
• Ambient diffraction temperature: 15 ± 1 K
• Number of distinct elements: 8
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0398
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0696
• Weighted residual factors for all reflections included in the refinement: 0.0732
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No