Information card for entry 4028062

Structure parameters

• Formula: C50 H35.6 Cl0.4 O1.2
• Calculated formula: C50 H34.4 Cl0.4 O1.2
• SMILES: CC(C)(C)c1ccc2c3c4c5c6c7c8c(ccc(O)c8c8c%10c7c(c7c(c%10ccc8)ccc(c7)C(C)(C)C)c5c2c1)c1ccc(c(c61)c4ccc3)O.CC(C)(C)c1ccc2c3c4c5c6c7c8c(cccc8c8c%10c7c(c7c(c%10ccc8)ccc(c7)C(C)(C)C)c5c2c1)c1ccc(c(c61)c4ccc3)Cl
• Title of publication: Twisted Polycyclic Arenes by Intramolecular Scholl Reactions of C3-Symmetric Precursors
• Authors of publication: Anirban Pradhan; Pierre Dechambenoit; Harald Bock; Fabien Durola
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 2266 - 2274
• a: 15.4016 ± 0.0005 Å
• b: 8.3054 ± 0.0002 Å
• c: 25.6869 ± 0.0007 Å
• α: 90°
• β: 99.922 ± 0.001°
• γ: 90°
• Cell volume: 3236.63 ± 0.16 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0834
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.1882
• Weighted residual factors for all reflections included in the refinement: 0.2124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No