Information card for entry 4032994

Structure parameters

• Formula: C81.5 H122.825 N8 O9.75
• Calculated formula: C81.5 H122.825 N8 O9.75
• SMILES: c1(cc2c(c(c1)COCc1cc(cc(c1OCCCCNC(=O)NC(C)(C)C)Cc1c(c(cc(c1)C(C)(C)C)Cc1c(c(cc(c1)C(C)(C)C)C2)OCCCCNC(=O)NC(C)(C)C)OCCCCNC(=O)NC(C)(C)C)C(C)(C)C)OCCCCNC(=O)NC(C)(C)C)C(C)(C)C.O.OCC
• Title of publication: Selective Binding of Spherical and Linear Anions by Tetraphenyl(thio)urea-Based Dihomooxacalix[4]arene Receptors.
• Authors of publication: Teixeira, Filipa A.; Marcos, Paula M.; Ascenso, José R; Brancatelli, Giovanna; Hickey, Neal; Geremia, Silvano
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 21
• Pages of publication: 11383 - 11390
• a: 20.693 ± 0.003 Å
• b: 36.935 ± 0.001 Å
• c: 23.506 ± 0.002 Å
• α: 90°
• β: 107.018 ± 0.003°
• γ: 90°
• Cell volume: 17179 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1481
• Residual factor for significantly intense reflections: 0.1389
• Weighted residual factors for significantly intense reflections: 0.3624
• Weighted residual factors for all reflections included in the refinement: 0.3705
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.85 Å
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No