Information card for entry 4128442

Structure parameters

• Chemical name: Ph2-s-PCPL+
• Formula: C47 H25.7 Cl4 F3 O5 S
• Calculated formula: C47 H25.674 Cl4 F3 O5 S
• Title of publication: A Concise Synthetic Strategy for Accessing Ambient Stable Bisphenalenyls toward Achieving Electroactive Open-Shell π-Conjugated Materials.
• Authors of publication: Wehrmann, Caleb M.; Charlton, Ryan T.; Chen, Mark S.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 7
• Pages of publication: 3240 - 3248
• a: 10.1047 ± 0.0006 Å
• b: 14.132 ± 0.0007 Å
• c: 14.8352 ± 0.0008 Å
• α: 111.146 ± 0.005°
• β: 93.115 ± 0.005°
• γ: 104.921 ± 0.005°
• Cell volume: 1883.5 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1645
• Residual factor for significantly intense reflections: 0.0969
• Weighted residual factors for significantly intense reflections: 0.2612
• Weighted residual factors for all reflections included in the refinement: 0.3193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No