Information card for entry 4101569

Structure parameters

• Formula: C70 H80 N14 O
• Calculated formula: C70 H80 N14 O
• SMILES: [nH]1c2C(c3[nH]c(C(c4[nH]c(C(c5[nH]c(C(c1c(c2)C(=C(C#N)C#N)C#N)(C)C)cc5)(C)C)cc4)(C)C)cc3)(C)C.CCOCC
• 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: 10.4865 ± 0.0003 Å
• b: 16.8082 ± 0.0005 Å
• c: 19.0923 ± 0.0006 Å
• α: 91.479 ± 0.002°
• β: 102.499 ± 0.002°
• γ: 104.159 ± 0.002°
• Cell volume: 3174.58 ± 0.16 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: 0.2238
• Residual factor for significantly intense reflections: 0.0717
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1555
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No