Information card for entry 7200995

Structure parameters

• Formula: C58 H76.5 D6 O15.5 S
• Calculated formula: C58 H82 O15.5 S
• 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: 14.5962 ± 0.0003 Å
• b: 15.334 ± 0.0004 Å
• c: 26.2678 ± 0.0007 Å
• α: 90°
• β: 97.548 ± 0.002°
• γ: 90°
• Cell volume: 5828.3 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.127
• Residual factor for significantly intense reflections: 0.0973
• Weighted residual factors for significantly intense reflections: 0.2822
• Weighted residual factors for all reflections included in the refinement: 0.314
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No