Information card for entry 4502224

Structure parameters

• Formula: C41 H50.5 N1.5 O7
• Calculated formula: C41 H48.5 N1.5 O7
• SMILES: Oc1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(O)cc(Cc1cc(O)c2)c5O)c4OC)C(C)(C)C)c3OC)C(C)(C)C.O.N#CC.N#CC
• 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: 12.726 ± 0.005 Å
• b: 19.182 ± 0.005 Å
• c: 15.583 ± 0.005 Å
• α: 90°
• β: 91.643 ± 0.002°
• γ: 90°
• Cell volume: 3802 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0644
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1638
• Weighted residual factors for all reflections included in the refinement: 0.1678
• Goodness-of-fit parameter for all reflections included in the refinement: 0.857
• Diffraction radiation wavelength: 0.8 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No