Information card for entry 4130978

Structure parameters

• Formula: C20 H23 Cl N4 O2
• Calculated formula: C20 H19 N4
• Title of publication: A Supramolecular Ice Growth Inhibitor.
• Authors of publication: Drori, Ran; Li, Chao; Hu, Chunhua; Raiteri, Paolo; Rohl, Andrew L.; Ward, Michael D.; Kahr, Bart
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 40
• Pages of publication: 13396 - 13401
• a: 12.783 ± 0.002 Å
• b: 7.119 ± 0.0014 Å
• c: 22.379 ± 0.004 Å
• α: 90°
• β: 97.446 ± 0.003°
• γ: 90°
• Cell volume: 2019.4 ± 0.6 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1882
• Residual factor for significantly intense reflections: 0.112
• Weighted residual factors for significantly intense reflections: 0.3555
• Weighted residual factors for all reflections included in the refinement: 0.4071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No