Information card for entry 7213277

Structure parameters

• Formula: C40 H58 O6
• Calculated formula: C40 H58 O6
• SMILES: Oc1c(C(O)(c2c(O)c(C(C)(C)C)cc(C)c2)c2c(O)c(C(C)(C)C)cc(C)c2)cc(cc1C(C)(C)C)C.O=C(C)C.C(=O)(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: 10.2038 ± 0.0006 Å
• b: 13.5294 ± 0.0008 Å
• c: 14.9405 ± 0.0009 Å
• α: 96.034 ± 0.001°
• β: 94.077 ± 0.001°
• γ: 110.752 ± 0.001°
• Cell volume: 1905 ± 0.2 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: 0.0939
• Residual factor for significantly intense reflections: 0.0676
• Weighted residual factors for significantly intense reflections: 0.1667
• Weighted residual factors for all reflections included in the refinement: 0.1911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No