Information card for entry 7117760

Structure parameters

• Formula: C88 H88 Cl2 F36 N13 O2 S6
• Calculated formula: C88 H87 Cl2 F36 N13 O2 S6
• Title of publication: Sterically geared tris-thioureas; transmembrane chloride transporters with unusual activity and accessibility
• Authors of publication: Hennie Valkenier; Christopher M. Dias; Kathryn L. Porter Goff; Ondrej Jurcek; Rakesh Puttreddy; Kari Rissanen; Anthony P. Davis
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 14235
• a: 20.3759 ± 0.0013 Å
• b: 35.024 ± 0.004 Å
• c: 16.9047 ± 0.001 Å
• α: 90°
• β: 98.951 ± 0.006°
• γ: 90°
• Cell volume: 11917 ± 1.7 ų
• Cell temperature: 123 ± 0.1 K
• Ambient diffraction temperature: 123 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1993
• Residual factor for significantly intense reflections: 0.1378
• Weighted residual factors for significantly intense reflections: 0.3462
• Weighted residual factors for all reflections included in the refinement: 0.4106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No