Information card for entry 4503905

Structure parameters

• Formula: C18 H17 F3 O7 S
• Calculated formula: C18 H17 F3 O7 S
• SMILES: O(c1cc(OC)c2c(OC)ccc3ccc(OC)c1[c+]23)C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: The First Electronically Stabilized Phenalenyl Radical: Effect of Substituents on Solution Chemistry and Solid-State Structure
• Authors of publication: Beer, Leanne; Mandal, Swadhin K.; Reed, Robert W.; Oakley, Richard T.; Tham, Fook S.; Donnadieu, Bruno; Haddon, Robert C.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2007
• Journal volume: 7
• Journal issue: 4
• Pages of publication: 802
• a: 6.8912 ± 0.0011 Å
• b: 12.0507 ± 0.0018 Å
• c: 21.879 ± 0.003 Å
• α: 90°
• β: 90.762 ± 0.002°
• γ: 90°
• Cell volume: 1816.8 ± 0.5 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• 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: 0.059
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1159
• Weighted residual factors for all reflections included in the refinement: 0.1245
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No