Information card for entry 7224427

Structure parameters

• Formula: C70 H88 O16 P2
• Calculated formula: C64 H73 O16 P2
• SMILES: [P@]1(=O)(Oc2c3cc4c(OCOc5c(cc6[C@H](c7cc8[C@H](c9cc([C@H]3CCC)c(O1)c(c9O[P@@](=O)(Oc8c(c7OCOc6c5C)C)c1ccccc1)C)CCC)CCC)[C@@H]4CCC)c2C)c1ccccc1.C(=O)([C@H](C)O)O.C(=O)([C@H](C)O)O
• Title of publication: Diphosphonate cavitands as molecular cups forl-lactic acid
• Authors of publication: Barboza, T.; Pinalli, R.; Massera, C.; Dalcanale, E.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 26
• Pages of publication: 4958
• a: 14.6 ± 0.001 Å
• b: 17.903 ± 0.001 Å
• c: 23.642 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6179.6 ± 0.8 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0947
• Residual factor for significantly intense reflections: 0.0754
• Weighted residual factors for significantly intense reflections: 0.2274
• Weighted residual factors for all reflections included in the refinement: 0.2523
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No