Information card for entry 1503890

Structure parameters

• Formula: C29 H32 Cl2 O6
• Calculated formula: C29 H32 Cl2 O6
• SMILES: O(c1cc2C3(C)c4cc(OC)c(OC)cc4C(C)(c2cc1OC)c1c3cc(OC)c(OC)c1)C.ClCCl
• Title of publication: X-ray structural characterization of charge delocalization onto the three equivalent benzenoid rings in hexamethoxytriptycene cation radical.
• Authors of publication: Chebny, Vincent J.; Navale, Tushar S.; Shukla, Ruchi; Lindeman, Sergey V.; Rathore, Rajendra
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 11
• Pages of publication: 2253 - 2256
• a: 15.8842 ± 0.0003 Å
• b: 8.8279 ± 0.0002 Å
• c: 18.5716 ± 0.0004 Å
• α: 90°
• β: 95.747 ± 0.001°
• γ: 90°
• Cell volume: 2591.1 ± 0.09 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0497
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1349
• Weighted residual factors for all reflections included in the refinement: 0.1361
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No