Information card for entry 4102597

Structure parameters

• Formula: C39 H29 N O2
• Calculated formula: C39 H29 N O2
• SMILES: O(c1c(c2nc(ccc2)c2c(OC)ccc(c2)c2cccc3ccccc23)cc(cc1)c1cccc2ccccc12)C
• Title of publication: pH-Responsive Molecular Tweezers
• Authors of publication: Jeanne Leblond; Hui Gao; Anne Petitjean; Jean-Christophe Leroux
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 8544 - 8545
• a: 22.375 ± 0.002 Å
• b: 8.3133 ± 0.001 Å
• c: 30.838 ± 0.003 Å
• α: 90°
• β: 101.635 ± 0.005°
• γ: 90°
• Cell volume: 5618.3 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0784
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.118
• Weighted residual factors for all reflections included in the refinement: 0.1302
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No