Information card for entry 4130975

Structure parameters

• Formula: C22 H29 Cl N4 O3
• Calculated formula: C22 H29 Cl N4 O3
• SMILES: [Cl-].[n+]1(c2c(nc3c1cc(N(CC)CC)cc3)ccc(N)c2)c1ccccc1.O.O.O
• 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: 7.3216 ± 0.0003 Å
• b: 11.8592 ± 0.0004 Å
• c: 14.0954 ± 0.0005 Å
• α: 67.1137 ± 0.0006°
• β: 85.7285 ± 0.0006°
• γ: 88.6015 ± 0.0006°
• Cell volume: 1124.39 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0425
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No