Information card for entry 4115710

Structure parameters

• Formula: C57 H73 Cl2 N9 O3
• Calculated formula: C57 H73 Cl2 N9 O3
• SMILES: [nH]1c2ccc1C(c1[nH]c(cc1)C(c1[nH]c(cc1)C1c3[nH]c(cc3)C(c3[nH]c(cc3)C(c3[nH]c(cc3)C2c2[nH]c(cc2)C(c2[nH]c(cc2)C(c2[nH]c1cc2)(C)C)(C)C)(C)C)(C)C)(C)C)(C)C.ClCCl.O.O.O
• Title of publication: First Cryptand-Like Calixpyrrole: Synthesis, X-ray Structure, and Anion Binding Properties of a Bicyclic[3,3,3]nonapyrrole
• Authors of publication: Christophe Bucher; Rebecca S. Zimmerman; Vincent Lynch; Jonathan L. Sessler
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2001
• Journal volume: 123
• Pages of publication: 9716 - 9717
• a: 12.0515 ± 0.0006 Å
• b: 22.1214 ± 0.0013 Å
• c: 20.1491 ± 0.0009 Å
• α: 90°
• β: 94.062 ± 0.003°
• γ: 90°
• Cell volume: 5358.2 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• 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: 0.2458
• Residual factor for significantly intense reflections: 0.1187
• Weighted residual factors for significantly intense reflections: 0.1778
• Weighted residual factors for all reflections included in the refinement: 0.2061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.209
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No