Information card for entry 4503908

Structure parameters

• Formula: C15 H13 O2 P S4
• Calculated formula: C15 H13 O2 P S4
• SMILES: S1c2ccc3cccc4ccc(=[S+]1)c2c34.P(=S)([S-])(OC)OC
• 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: 6.8553 ± 0.0003 Å
• b: 20.9286 ± 0.0008 Å
• c: 11.2302 ± 0.0004 Å
• α: 90°
• β: 90.228 ± 0.001°
• γ: 90°
• Cell volume: 1611.2 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0513
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No