Information card for entry 7227741

Structure parameters

• Formula: C88 H90 O17
• Calculated formula: C88 H90 O17
• 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: 18.536 ± 0.0013 Å
• b: 33.68 ± 0.003 Å
• c: 16.0933 ± 0.0011 Å
• α: 90°
• β: 113.747 ± 0.004°
• γ: 90°
• Cell volume: 9196.3 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.2162
• Residual factor for significantly intense reflections: 0.1648
• Weighted residual factors for significantly intense reflections: 0.4357
• Weighted residual factors for all reflections included in the refinement: 0.4633
• Goodness-of-fit parameter for all reflections included in the refinement: 1.481
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No