Information card for entry 4034444

Structure parameters

• Formula: C80 H112 O6
• Calculated formula: C80 H112 O6
• SMILES: O(c1c2cc(cc1Cc1cc(cc(c1OC)C(c1cc(cc(c1OC)Cc1cc(cc(c1OC)Cc1cc(cc(c1OC)C(c1cc(cc(c1OC)C2)C(C)(C)C)CCCC)C(C)(C)C)C(C)(C)C)C(C)(C)C)CCCC)C(C)(C)C)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: 13.341 ± 0.006 Å
• b: 16.117 ± 0.004 Å
• c: 17.567 ± 0.006 Å
• α: 90°
• β: 108.21 ± 0.02°
• γ: 90°
• Cell volume: 3588 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0642
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1314
• Weighted residual factors for all reflections included in the refinement: 0.1427
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No