Information card for entry 7230818

Structure parameters

• Common name: Fluorobenzathiazole aniline
• Chemical name: Fluorobenzathiazole aniline
• Formula: C14 H13 F N2 O S
• Calculated formula: C14 H13 F N2 O S
• Title of publication: Average orientation of a fluoroaromatic molecule in lipid bilayers from DFT-informed NMR measurements of ¹H-¹⁹F dipolar couplings.
• Authors of publication: Hughes, Eleri; Griffin, John M.; Coogan, Michael P.; Middleton, David A.
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 27
• Pages of publication: 18207 - 18215
• a: 9.54533 ± 0.00014 Å
• b: 14.9685 ± 0.0002 Å
• c: 17.9615 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2566.33 ± 0.07 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0396
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.1089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No