Information card for entry 4120489

Structure parameters

• Formula: C26 H18 N2 O2
• Calculated formula: C26 H35 N3 O3
• 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: 10.287 ± 0.0013 Å
• b: 11.15 ± 0.001 Å
• c: 13.04 ± 0.0017 Å
• α: 111.592 ± 0.005°
• β: 92.851 ± 0.004°
• γ: 113.076 ± 0.004°
• Cell volume: 1246.1 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.1829
• Residual factor for significantly intense reflections: 0.1123
• Weighted residual factors for significantly intense reflections: 0.1998
• Weighted residual factors for all reflections included in the refinement: 0.2212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.484
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No