Information card for entry 7120915

Structure parameters

• Formula: C30 H33 B2 F8 Fe N11 S2
• Calculated formula: C30 H33 B2 F8 Fe N11 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: 19.5906 ± 0.0003 Å
• b: 12.3086 ± 0.0002 Å
• c: 15.6311 ± 0.0002 Å
• α: 90°
• β: 100.622 ± 0.001°
• γ: 90°
• Cell volume: 3704.59 ± 0.1 ų
• Cell temperature: 85 K
• Ambient diffraction temperature: 85 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: 0.0456
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0737
• Weighted residual factors for all reflections included in the refinement: 0.0791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No