Information card for entry 4133139

Structure parameters

• Formula: C20 H17 N5 O2
• Calculated formula: C20 H17 N5 O2
• SMILES: c1(cccc(C(=O)N/N=C\c2ccccn2)n1)C(=O)NCc1ccccc1
• 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: 16.4964 ± 0.0002 Å
• b: 20.5023 ± 0.0003 Å
• c: 5.05085 ± 0.00007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1708.27 ± 0.04 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0312
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0717
• Weighted residual factors for all reflections included in the refinement: 0.0733
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No