Information card for entry 7124711

Structure parameters

• Common name: Chlorphenesin
• Chemical name: 3-(p-Chlorophenoxy)propane-1,2-diol
• Formula: C18 H22 Cl2 O6
• Calculated formula: C18 H22 Cl2 O6
• Title of publication: Cavity-containing supramolecular gels as a crystallization tool for hydrophobic pharmaceuticals.
• Authors of publication: Kaufmann, Lena; Kennedy, Stuart R.; Jones, Christopher D.; Steed, Jonathan W.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 66
• Pages of publication: 10113 - 10116
• a: 12.3202 ± 0.0014 Å
• b: 4.6501 ± 0.0005 Å
• c: 32.022 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1834.5 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1131
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No