Information card for entry 7213280

Structure parameters

• Formula: C42.4 H54.8 O3.8
• Calculated formula: C40 H50 O3
• SMILES: Oc1c(C(c2c(O)c(C(C)(C)C)cc(C)c2)(c2c(O)c(C(C)(C)C)cc(C)c2)c2ccccc2)cc(cc1C(C)(C)C)C
• Title of publication: Hydroxy-substituted triarylcarbenium bromides. Synthesis, structure, derivatization and facile conversion to highly substituted xanthenes †
• Authors of publication: Dinger, Maarten B.; Scott, Michael J.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2000
• Journal issue: 11
• Pages of publication: 1741
• a: 11.9562 ± 0.0018 Å
• b: 12.7398 ± 0.0017 Å
• c: 13.4304 ± 0.0018 Å
• α: 97.043 ± 0.005°
• β: 90.828 ± 0.004°
• γ: 105.813 ± 0.003°
• Cell volume: 1951 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1241
• Residual factor for significantly intense reflections: 0.0738
• Weighted residual factors for significantly intense reflections: 0.1752
• Weighted residual factors for all reflections included in the refinement: 0.2028
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No