Information card for entry 1546187

Structure parameters

• Chemical name: 1,7,10,16-Tetraoxa-4,13-diazacyclo-octadecane 1,8-diiodoperfluorooctane
• Formula: C20 H26 F16 I2 N2 O4
• Calculated formula: C20 H26 F16 I2 N2 O4
• Title of publication: Regulating temperature and relative humidity in air‒liquid interface in vitro systems eliminates cytotoxicity resulting from control air exposures
• Authors of publication: Zavala, Jose; Greenan, Rebecca; Krantz, Q. Todd; DeMarini, David M.; Higuchi, Mark; Gilmour, M. Ian; White, Paul A.
• Journal of publication: Toxicol. Res.
• Year of publication: 2017
• a: 31.169 ± 0.0013 Å
• b: 5.462 ± 0.0002 Å
• c: 19.627 ± 0.0008 Å
• α: 90°
• β: 102.81°
• γ: 90°
• Cell volume: 3258.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0572
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1153
• Weighted residual factors for all reflections included in the refinement: 0.1242
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No