Information card for entry 7227742

Structure parameters

• Formula: C32 H36 O6 S2
• Calculated formula: C32 H36 O6 S2
• SMILES: Oc1c2Cc3cccc(Cc4c(c(Cc5cccc(Cc1ccc2)c5O)ccc4)O)c3O.S(=O)(C)C.S(C)(C)=O
• Title of publication: Solvatomorphs of 25,26,27,28-tetrahydroxycalix[4]arene and 5,11,17,23-tetramino-25,26,27,28-tetrabutoxycalix[4]arene: quenching photoluminescence through switching the guest
• Authors of publication: Martins, Felipe Terra; Maia, Lauro June Queiroz; da Silva Neto, Leonardo; da Silva, Cleiton Moreira; Sarotti, Ariel M.; de Fátima, Ângelo
• Journal of publication: CrystEngComm
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 13
• Pages of publication: 1792
• a: 17.286 ± 0.003 Å
• b: 18.154 ± 0.003 Å
• c: 18.412 ± 0.003 Å
• α: 114.488 ± 0.009°
• β: 93.801 ± 0.009°
• γ: 116.859 ± 0.009°
• Cell volume: 4456.2 ± 1.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2972
• Residual factor for significantly intense reflections: 0.1415
• Weighted residual factors for significantly intense reflections: 0.3582
• Weighted residual factors for all reflections included in the refinement: 0.4586
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No