Information card for entry 4128443

Structure parameters

• Chemical name: Ph2-IDPL
• Formula: C46 H26 Cl6
• Calculated formula: C46 H26 Cl6
• SMILES: C(Cl)(Cl)Cl.c1c(cccc1)c1c2c3ccc4cccc5c4c3c(c2c(c2ccccc2)c2c3ccc4cccc6ccc(c12)c3c46)cc5.C(Cl)(Cl)Cl
• 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: 9.0833 ± 0.0006 Å
• b: 9.8014 ± 0.0006 Å
• c: 11.365 ± 0.0007 Å
• α: 106.928 ± 0.005°
• β: 111.639 ± 0.006°
• γ: 92.186 ± 0.005°
• Cell volume: 887.63 ± 0.11 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0943
• Residual factor for significantly intense reflections: 0.0822
• Weighted residual factors for significantly intense reflections: 0.2435
• Weighted residual factors for all reflections included in the refinement: 0.2561
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No