Information card for entry 7110724

Structure parameters

• Formula: C58 H64 N4 O11
• Calculated formula: C58 H64 N4 O11
• SMILES: [nH]1c2ccc1C(c1[nH]c(C(c3[nH]c(C(c4[nH]c(C2(C)c2ccc(O)cc2)cc4)(C)c2ccc(O)cc2)cc3)(C)c2ccc(O)cc2)cc1)(C)c1ccc(O)cc1.CC(=O)O.CC(=O)O.CC(=O)O.O1CCCC1
• Title of publication: A cylindrical cavity with two different hydrogen-binding boundaries: the calix[4]arene skeleton screwed onto the meso-positions of the calix[4]pyrrole†
• Authors of publication: Bonomo, Lucia; Solari, Euro; Toraman, Gülsen; Scopelliti, Rosario; Floriani, Carlo; Latronico, Mario
• Journal of publication: Chemical Communications
• Year of publication: 1999
• Journal issue: 23
• Pages of publication: 2413
• a: 20.054 ± 0.005 Å
• b: 20.054 ± 0.005 Å
• c: 11.079 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3858.6 ± 1.7 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 4
• Space group number: 145
• Hermann-Mauguin space group symbol: P 32
• Hall space group symbol: P 32
• Residual factor for all reflections: 0.0677
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.1105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No