Information card for entry 4038799

Structure parameters

• Formula: C112 H136 Cl12 O6
• Calculated formula: C112 H136 Cl12 O6
• Title of publication: Influence of <i>exo</i>-Adamantyl Groups and <i>endo</i>-OH Functions on the Threading of Calix[6]arene Macrocycle.
• Authors of publication: Iuliano, Veronica; Talotta, Carmen; Gaeta, Carmine; Hickey, Neal; Geremia, Silvano; Vatsouro, Ivan; Kovalev, Vladimir; Neri, Placido
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• Journal volume: 85
• Journal issue: 19
• Pages of publication: 12585 - 12593
• a: 12.338 ± 0.002 Å
• b: 15.813 ± 0.003 Å
• c: 15.886 ± 0.0006 Å
• α: 62.331 ± 0.011°
• β: 80.881 ± 0.01°
• γ: 68.02 ± 0.03°
• Cell volume: 2545 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.1192
• Weighted residual factors for all reflections included in the refinement: 0.1208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No