Information card for entry 4034443

Structure parameters

• Formula: C80 H112 O6
• Calculated formula: C80 H112 O6
• SMILES: O(c1c2cc(cc1[C@@H](c1c(OC)c(cc(c1)C(C)(C)C)Cc1c(OC)c(Cc3c(OC)c(cc(c3)C(C)(C)C)[C@@H](c3c(OC)c(cc(c3)C(C)(C)C)Cc3c(OC)c(cc(c3)C(C)(C)C)C2)CCCC)cc(c1)C(C)(C)C)CCCC)C(C)(C)C)C
• Title of publication: Threading of Conformationally Stable Calix[6]arene Wheels Substituted at the Methylene Bridges.
• Authors of publication: Tranfić Bakić, Marina; Iuliano, Veronica; Talotta, Carmen; Geremia, Silvano; Hickey, Neal; Spinella, Aldo; De Rosa, Margherita; Soriente, Annunziata; Gaeta, Carmine; Neri, Placido
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 18
• Pages of publication: 11922 - 11927
• a: 31.797 ± 0.0017 Å
• b: 11.539 ± 0.001 Å
• c: 19.088 ± 0.0018 Å
• α: 90°
• β: 94.402 ± 0.008°
• γ: 90°
• Cell volume: 6982.8 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.0585
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1418
• Weighted residual factors for all reflections included in the refinement: 0.146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No