Information card for entry 4120490

Structure parameters

• Formula: C52 H36 N6 O6
• Calculated formula: C50 H66 N6 O6
• SMILES: O=C(OCC)c1[nH]c(C2(c3[nH]c(C(c4[nH]c(C(c5[nH]c(C(c6[nH]c2cc6)(C)C)cc5)(C)c2[nH]c(c(c2C)CC)C(=O)OCC)cc4)(C)C)cc3)C)c(c1CC)C.O=C(OCC)C
• 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: 10.459 ± 0.0002 Å
• b: 14.643 ± 0.0004 Å
• c: 18.323 ± 0.0005 Å
• α: 103.891 ± 0.002°
• β: 106.045 ± 0.002°
• γ: 107.136 ± 0.001°
• Cell volume: 2414.07 ± 0.12 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: 0.127
• Residual factor for significantly intense reflections: 0.071
• Weighted residual factors for significantly intense reflections: 0.1239
• Weighted residual factors for all reflections included in the refinement: 0.134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.624
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No