Information card for entry 4130976

Structure parameters

• Formula: C18 H17.14 Cl N4 O1.07
• Calculated formula: C18 H17.1445 Cl N4 O1.07225
• 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: 18.8662 ± 0.0009 Å
• b: 21.1549 ± 0.0011 Å
• c: 18.224 ± 0.0009 Å
• α: 90°
• β: 114.134 ± 0.001°
• γ: 90°
• Cell volume: 6637.7 ± 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: 0.0711
• Residual factor for significantly intense reflections: 0.0586
• Weighted residual factors for significantly intense reflections: 0.1621
• Weighted residual factors for all reflections included in the refinement: 0.1768
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.41328 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No