Information card for entry 2211744

Structure parameters

• Chemical name: 2,7-Di-tert-butyl-9,9-dimethyl-4,5-bis(4-tritylanilinocarbonyl)-9H-xanthene methanol trisolvate monohydrate
• Formula: C78 H82 N2 O7
• Calculated formula: C78 H82 N2 O7
• SMILES: O1c2c(cc(cc2C(c2cc(cc(c12)C(=O)Nc1ccc(cc1)C(c1ccccc1)(c1ccccc1)c1ccccc1)C(C)(C)C)(C)C)C(C)(C)C)C(=O)Nc1ccc(cc1)C(c1ccccc1)(c1ccccc1)c1ccccc1.OC.OC.O.CO
• Title of publication: 2,7-Di-<i>tert</i>-butyl-9,9-dimethyl-4,5-bis(4-tritylanilinocarbonyl)-9<i>H</i>-xanthene methanol trisolvate monohydrate
• Authors of publication: Vysotsky, Myroslav O.; Schollmeyer, Dieter
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: o169 - o171
• a: 9.97 ± 0.004 Å
• b: 12.368 ± 0.007 Å
• c: 27.273 ± 0.005 Å
• α: 92.7 ± 0.03°
• β: 95.17 ± 0.02°
• γ: 100.48 ± 0.04°
• Cell volume: 3287 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2133
• Residual factor for significantly intense reflections: 0.1433
• Weighted residual factors for significantly intense reflections: 0.3423
• Weighted residual factors for all reflections included in the refinement: 0.3906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes