Information card for entry 7205522

Structure parameters

• Formula: C74 H94 O9
• Calculated formula: C74 H94 O9
• SMILES: Oc1c2cc(cc1Cc1c(O)c(cc(c1)C(=O)CCC1CCCCC1)Cc1c(O)c(cc(c1)C(=O)CCC1CCCCC1)Cc1c(O)c(cc(c1)C(=O)CCC1CCCCC1)C2)C(=O)CCC1CCCCC1.O=C1C[C@@H](CC=C1C)C(=C)C
• Title of publication: Upper rim site lipophilic calix[4]arenes as receptors for natural terpenes and functionally related solvent molecules: combined crystal structure and QMB sensor study
• Authors of publication: Gruber, Tobias; Fischer, Conrad; Seichter, Wilhelm; Bombicz, Petra; Weber, Edwin
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 5
• Pages of publication: 1422
• a: 15.9123 ± 0.0011 Å
• b: 24.6729 ± 0.0016 Å
• c: 16.1465 ± 0.001 Å
• α: 90°
• β: 90.295 ± 0.004°
• γ: 90°
• Cell volume: 6339.1 ± 0.7 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1068
• Residual factor for significantly intense reflections: 0.0713
• Weighted residual factors for significantly intense reflections: 0.2116
• Weighted residual factors for all reflections included in the refinement: 0.2327
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No