Information card for entry 7228321

Structure parameters

• Formula: C65.8 H78 O13.7 P3 S
• Calculated formula: C61 H66 O12.5 P3 S
• SMILES: c1c2c3cc4c1OCOc1cc5OP(Oc6cc7OP(=O)(Oc8cc(OP(=O)(O2)c2ccccc2)c(C3CC)cc8C(CC)c7cc6C(CC)c5cc1C4CC)c1ccccc1)(=S)c1ccccc1.CC(CC)O.CC(CC)O.O
• Title of publication: Enantiospecific recognition of 2-butanol by an inherently chiral cavitand in the solid state
• Authors of publication: Pinalli, Roberta; Brancatelli, Giovanna; Nicosia, Carlo; Barboza, Tahnie; Guy, Laure; Dutasta, Jean-Pierre; De Zorzi, Rita; Demitri, Nicola; Dalcanale, Enrico; Geremia, Silvano
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 24.15 ± 0.005 Å
• b: 15.847 ± 0.003 Å
• c: 31.397 ± 0.006 Å
• α: 90°
• β: 96.99 ± 0.03°
• γ: 90°
• Cell volume: 11926 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1112
• Residual factor for significantly intense reflections: 0.1031
• Weighted residual factors for significantly intense reflections: 0.2556
• Weighted residual factors for all reflections included in the refinement: 0.2622
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No