Information card for entry 4133144

Structure parameters

• Formula: C20 H17 I N5 Na O2
• Calculated formula: C20 H17 I N5 Na O2
• SMILES: c1(cccc(n1)C(=O)N/N=C/c1ncccc1)C(=O)NCc1ccccc1.[Na+].[I-]
• 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: 6.8614 ± 0.0002 Å
• b: 19.3391 ± 0.0006 Å
• c: 15.0522 ± 0.0004 Å
• α: 90°
• β: 98.006 ± 0.003°
• γ: 90°
• Cell volume: 1977.86 ± 0.1 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: 0.0394
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0715
• Weighted residual factors for all reflections included in the refinement: 0.0757
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No