Information card for entry 7227743

Structure parameters

• Formula: C46 H70 N4 O7 S
• Calculated formula: C46 H70 N4 O7 S
• 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: 47.845 ± 0.009 Å
• b: 10.2532 ± 0.0012 Å
• c: 19.755 ± 0.004 Å
• α: 90°
• β: 102.025 ± 0.011°
• γ: 90°
• Cell volume: 9478 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1799
• Residual factor for significantly intense reflections: 0.0795
• Weighted residual factors for significantly intense reflections: 0.1958
• Weighted residual factors for all reflections included in the refinement: 0.2472
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No