Information card for entry 4028059

Structure parameters

• Formula: C84 H72 O
• Calculated formula: C84 H72 O
• SMILES: c1cccc2c3ccccc3c3c4c5c6c(cc(C(C)(C)C)cc6c6cc7c(c8c6c6c(c9c(c(c56)cc4)cccc9)c4ccc(C(C)(C)C)cc84)c4cc(ccc4c4c5ccccc5c5c(cccc5)c74)C(C)(C)C)c3c12.O(C(C)C)C(C)C
• 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: 11.102 ± 0.003 Å
• b: 13.823 ± 0.003 Å
• c: 21.704 ± 0.006 Å
• α: 78.067 ± 0.009°
• β: 83.121 ± 0.009°
• γ: 69.937 ± 0.008°
• Cell volume: 3056.7 ± 1.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.1051
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for significantly intense reflections: 0.1698
• Weighted residual factors for all reflections included in the refinement: 0.1993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No