Information card for entry 7111193

Structure parameters

• Formula: C32 H34 O9
• Calculated formula: C32 H34 O9
• SMILES: Oc1c2cc(c(O)c1)C(C)c1c(O)cc(O)c(c1)C(C)c1c(O)cc(O)c(c1)C(C)c1c(O)cc(O)c(c1)C2C.O
• Title of publication: A novel scoop-shaped conformation of C-methylcalix[4]resorcinarene in a bilayer structureElectronic supplementary information (ESI) available: Figure showing interlocked CMCR molecules between adjacent sheets. See http://www.rsc.org/suppdata/cc/b1/b110193p/
• Authors of publication: Ma, Bao-Qing; Coppens, Philip
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 5
• Pages of publication: 424
• a: 9.9289 ± 0.0004 Å
• b: 12.4936 ± 0.0006 Å
• c: 12.6547 ± 0.0007 Å
• α: 104.29 ± 0.002°
• β: 106.652 ± 0.002°
• γ: 108.593 ± 0.002°
• Cell volume: 1322.91 ± 0.12 ų
• Cell temperature: 90 ± 1 K
• Ambient diffraction temperature: 90 ± 1 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: 0.1312
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.1346
• Goodness-of-fit parameter for all reflections included in the refinement: 0.903
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No