Information card for entry 4133142

Structure parameters

• Formula: C20 H17 Cl Li N5 O6
• Calculated formula: C20 H17 Cl Li N5 O6
• Title of publication: A Photoswitchable Heteroditopic Ion-Pair Receptor.
• Authors of publication: Kokan, Zoran; Chmielewski, Michał J
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 47
• Pages of publication: 16010 - 16014
• a: 7.4234 ± 0.0005 Å
• b: 18.5015 ± 0.001 Å
• c: 14.8435 ± 0.0008 Å
• α: 90°
• β: 91.626 ± 0.005°
• γ: 90°
• Cell volume: 2037.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1009
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.1363
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No