Information card for entry 4503907

Structure parameters

• Formula: C13 H7 S2
• Calculated formula: C13 H7 S2
• SMILES: S1[C]2C=Cc3cccc4ccc(S1)c2c34
• 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: 8.0527 ± 0.0002 Å
• b: 10.8005 ± 0.0003 Å
• c: 11.1201 ± 0.0003 Å
• α: 90°
• β: 103.076 ± 0.001°
• γ: 90°
• Cell volume: 942.07 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0309
• Residual factor for significantly intense reflections: 0.0268
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.0836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No