Information card for entry 4133138

Structure parameters

• Formula: C20 H21 Br N6 O2
• Calculated formula: C20 H21 Br N6 O2
• SMILES: c1(cccc(C(=O)N/N=C/c2ccccn2)n1)C(=O)NCc1ccccc1.[NH4+].[Br-]
• 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: 21.1019 ± 0.0007 Å
• b: 7.5385 ± 0.0002 Å
• c: 27.224 ± 0.0008 Å
• α: 90°
• β: 111.514 ± 0.004°
• γ: 90°
• Cell volume: 4029 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0466
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.0931
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No