Information card for entry 7053097

Structure parameters

• Formula: C48 H62 N2 O8
• Calculated formula: C48 H62 N2 O8
• SMILES: c12Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc(cc(c1)N(=O)=O)c2OCCC)c5OCCC)C(C)(C)C)c4OCCC)N(=O)=O)c3OCCC)C(C)(C)C
• Title of publication: Anion receptors based on ureidocalix[4]arenes immobilised in the partial cone conformation
• Authors of publication: Hudeček, Oldřich; Budka, Jan; Dvořáková, Hana; Cuřínová, Petra; Císařová, Ivana; Lhoták, Pavel
• Journal of publication: New Journal of Chemistry
• Year of publication: 2013
• Journal volume: 37
• Journal issue: 1
• Pages of publication: 220
• a: 13.736 ± 0.0004 Å
• b: 17.136 ± 0.0005 Å
• c: 23.276 ± 0.0003 Å
• α: 90°
• β: 123.993 ± 0.0014°
• γ: 90°
• Cell volume: 4542.4 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.097
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1683
• Weighted residual factors for all reflections included in the refinement: 0.1959
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No