Information card for entry 7205520

Structure parameters

• Formula: C70 H98 O9
• Calculated formula: C70 H98 O9
• SMILES: Oc1c2cc(cc1Cc1c(O)c(cc(c1)C(=O)CCCCCCC)Cc1c(O)c(cc(c1)C(=O)CCCCCCC)Cc1c(O)c(cc(c1)C(=O)CCCCCCC)C2)C(=O)CCCCCCC.O=C1[C@@H](CC[C@H](C1)C)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: 15.6509 ± 0.0004 Å
• b: 25.0523 ± 0.0006 Å
• c: 15.9443 ± 0.0004 Å
• α: 90°
• β: 90.258 ± 0.001°
• γ: 90°
• Cell volume: 6251.6 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0758
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.1485
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No