Information card for entry 7018047

Structure parameters

• Formula: C27 H20 O2
• Calculated formula: C27 H20 O2
• SMILES: COc1cccc2c1[C@@]1(c3ccccc3[C@@]2(c2ccccc2)O1)c1ccccc1.COc1cccc2c1[C@]1(c3ccccc3[C@]2(c2ccccc2)O1)c1ccccc1
• Title of publication: After-effects of lithium-mediated alumination of 3-iodoanisole: isolation of molecular salt elimination and trapped-benzyne products.
• Authors of publication: Crosbie, Elaine; Kennedy, Alan R.; Mulvey, Robert E.; Robertson, Stuart D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 6
• Pages of publication: 1832 - 1839
• a: 10.7897 ± 0.0003 Å
• b: 17.0361 ± 0.0004 Å
• c: 11.4052 ± 0.0003 Å
• α: 90°
• β: 110.652 ± 0.003°
• γ: 90°
• Cell volume: 1961.72 ± 0.1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0622
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.1044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No