Information card for entry 4120488

Structure parameters

• Formula: C20 H25 N3 O2
• Calculated formula: C20 H25 N3 O2
• SMILES: O(C(=O)c1[nH]c(c(c1CC)C)C(c1[nH]ccc1)(c1[nH]ccc1)C)CC
• Title of publication: Anion Binding Modes in meso-Substituted Hexapyrrolic Calix[4]pyrrole Isomers.
• Authors of publication: Chang, Kai-Chi; Minami, Tsuyoshi; Koutnik, Petr; Savechenkov, Pavel Y.; Liu, Yuanli; Anzenbacher, Jr, Pavel
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 4
• Pages of publication: 1520 - 1525
• a: 32.6975 ± 0.0007 Å
• b: 10.0081 ± 0.0003 Å
• c: 24.9344 ± 0.0008 Å
• α: 90°
• β: 114.622 ± 0.002°
• γ: 90°
• Cell volume: 7417.6 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1219
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.126
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No