Information card for entry 4101570

Structure parameters

• Formula: C36 H42 N6 O2
• Calculated formula: C37 N7 O
• SMILES: [nH]1c2ccc1C(C)(C1C=C(N3C=1C(=C(C3=N)C#N)C#N)C(c1[nH]c(C(c3[nH]c(C2(C)C)cc3)(C)C)cc1)(C)C)C.O(CC)CC
• Title of publication: Synthesis, structure, anion binding, and sensing by calix[4]pyrrole isomers.
• Authors of publication: Nishiyabu, Ryuhei; Palacios, Manuel A; Dehaen, Wim; Anzenbacher, Jr, Pavel
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Journal issue: 35
• Pages of publication: 11496 - 11504
• a: 25.352 ± 0.001 Å
• b: 10.221 ± 0.0004 Å
• c: 26.347 ± 0.0013 Å
• α: 90°
• β: 99.424 ± 0.0018°
• γ: 90°
• Cell volume: 6735 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.4852
• Residual factor for significantly intense reflections: 0.2051
• Weighted residual factors for significantly intense reflections: 0.258
• Weighted residual factors for all reflections included in the refinement: 0.3176
• Goodness-of-fit parameter for all reflections included in the refinement: 1.888
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No