Information card for entry 7120902

Structure parameters

• Formula: C30 H33 B2 F8 Fe N11 S2
• Calculated formula: C30 H33 B2 F8 Fe N11 S2
• SMILES: [Fe]1234([n]5n(ccc5)c5[n]4c(n4[n]2ccc4)cc(SC(C)C)c5)[n]2c(n4[n]3ccc4)cc(SC(C)C)cc2n2[n]1ccc2.N#CC.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• 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: 20.228 ± 0.0005 Å
• b: 11.8526 ± 0.0004 Å
• c: 15.5284 ± 0.0004 Å
• α: 90°
• β: 99.208 ± 0.002°
• γ: 90°
• Cell volume: 3675.03 ± 0.18 ų
• Cell temperature: 15 ± 1 K
• Ambient diffraction temperature: 15 ± 1 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: 0.0798
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1133
• Weighted residual factors for all reflections included in the refinement: 0.1275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No