Information card for entry 4502223

Structure parameters

• Formula: C39 H47 Cl3 O7
• Calculated formula: C39 H45 Cl3 O7
• SMILES: ClC(Cl)Cl.Oc1c2Cc3c(OC)c(Cc4c(OC)c(Cc5c(O)c(Cc1cc(O)c2)cc(O)c5)cc(c4)C(C)(C)C)cc(c3)C(C)(C)C.O
• Title of publication: Solvent Induced Pseudopolymorphism in a Calixarene-Based Porous Host Framework
• Authors of publication: Tedesco, Consiglia; Erra, Loredana; Immediata, Ivano; Gaeta, Carmine; Brunelli, Michela; Merlini, Marco; Meneghini, Carlo; Pattison, Philip; Neri, Placido
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 4
• Pages of publication: 1527
• a: 9.993 ± 0.003 Å
• b: 11.259 ± 0.003 Å
• c: 17.33 ± 0.004 Å
• α: 85.03 ± 0.02°
• β: 87.27 ± 0.02°
• γ: 75.26 ± 0.02°
• Cell volume: 1877.9 ± 0.9 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.1623
• Residual factor for significantly intense reflections: 0.0766
• Weighted residual factors for significantly intense reflections: 0.2128
• Weighted residual factors for all reflections included in the refinement: 0.2727
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No