Information card for entry 4112597

Structure parameters

• Formula: C42 H27 F3 N6 O3 S
• Calculated formula: C43 H27 F3 N6 O4 S
• Title of publication: Dynamic Devices. Shape Switching and Substrate Binding in Ion-Controlled Nanomechanical Molecular Tweezers
• Authors of publication: Anne Petitjean; Richard G. Khoury; Nathalie Kyritsakas; Jean-Marie Lehn
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 6637 - 6647
• a: 11.161 Å
• b: 13.733 Å
• c: 14.107 Å
• α: 67.5°
• β: 74.02°
• γ: 71.86°
• Cell volume: 1868.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2789
• Residual factor for significantly intense reflections: 0.1739
• Weighted residual factors for significantly intense reflections: 0.3292
• Weighted residual factors for all reflections included in the refinement: 0.3604
• Goodness-of-fit parameter for all reflections included in the refinement: 1.697
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No