Information card for entry 7110725

Structure parameters

• Formula: C91 H94 N8 O13
• Calculated formula: C91 H94 N8 O13
• SMILES: [nH]1c2C(c3[nH]c(C(c4[nH]c(C(c5[nH]c(C(c1cc2)(C)c1ccc(cc1)OC(=O)Nc1ccccc1)cc5)(C)c1ccc(cc1)OC(=O)Nc1ccccc1)cc4)(C)c1ccc(cc1)OC(=O)Nc1ccccc1)cc3)(C)c1ccc(cc1)OC(=O)Nc1ccccc1.O=C(C)C.O=C(C)C.O=C(C)C.O=C(C)C.O=C(C)C
• 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: 11.358 ± 0.0019 Å
• b: 19.927 ± 0.003 Å
• c: 35.86 ± 0.004 Å
• α: 90°
• β: 94.4 ± 0.012°
• γ: 90°
• Cell volume: 8092 ± 2 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.219
• Residual factor for significantly intense reflections: 0.1119
• Weighted residual factors for significantly intense reflections: 0.2542
• Weighted residual factors for all reflections included in the refinement: 0.3308
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No