Information card for entry 7200992

Structure parameters

• Formula: C49 H66 O11
• Calculated formula: C49 H66 O11
• SMILES: c12cc(c(cc1O)OC)[C@@H](c1cc(c(cc1O)OC)[C@@H](c1cc(c(cc1O)OC)[C@@H](c1cc(c(cc1O)OC)[C@@H]2CC)CC)CC)CC.C(=O)(C)C.C(=O)(C)C.C(=O)(C)C
• Title of publication: Twisting of the resorcinarene core due to solvent effects upon crystallization
• Authors of publication: Salorinne, Kirsi; Nissinen, Maija
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 8
• Pages of publication: 1572
• a: 8.0141 ± 0.0006 Å
• b: 17.358 ± 0.001 Å
• c: 17.634 ± 0.0011 Å
• α: 82.173 ± 0.003°
• β: 78.215 ± 0.004°
• γ: 77.5 ± 0.003°
• Cell volume: 2333.5 ± 0.3 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: 0.1192
• Residual factor for significantly intense reflections: 0.1005
• Weighted residual factors for significantly intense reflections: 0.3032
• Weighted residual factors for all reflections included in the refinement: 0.3207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No