Information card for entry 4101566

Structure parameters

• Formula: C40 H53 N9 O4
• Calculated formula: C40 H53 N9 O4
• SMILES: O=CN(C)C.O=N(=O)c1ccc(N=Nc2cc3[nH]c2C(c2[nH]c(C(c4[nH]c(C(c5[nH]c(C3(C)C)cc5)(C)C)cc4)(C)C)cc2)(C)C)cc1.O=CN(C)C
• 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: 39.1329 ± 0.0007 Å
• b: 9.8179 ± 0.0002 Å
• c: 21.5984 ± 0.0005 Å
• α: 90°
• β: 102.711 ± 0.001°
• γ: 90°
• Cell volume: 8094.8 ± 0.3 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: 0.2014
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.1069
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No