Information card for entry 7213276

Structure parameters

• Formula: C35 H45 Br Cl2 O2
• Calculated formula: C34 H43 Br O2
• SMILES: [Br-].Oc1c(c2c3c([o+]c4c2cc(cc4C(C)(C)C)C)c(C(C)(C)C)cc(C)c3)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: 9.3103 ± 0.0005 Å
• b: 12.5249 ± 0.0007 Å
• c: 28.9201 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3372.4 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0577
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No