Information card for entry 7058038

Structure parameters

• Formula: C12 H20 F3 N O3
• Calculated formula: C12 H20 F3 N O3
• Title of publication: Synthesis and evaluation of chiral β-amino acid-based low-molecular-weight organogelators possessing a methyl/trifluoromethyl side chain
• Authors of publication: Kodama, Koichi; Kawamata, Ryuta; Hirose, Takuji
• Journal of publication: New Journal of Chemistry
• Year of publication: 2019
• Journal volume: 43
• Journal issue: 7
• Pages of publication: 2882
• a: 14.394 ± 0.002 Å
• b: 13.015 ± 0.002 Å
• c: 22.744 ± 0.004 Å
• α: 90°
• β: 94.508 ± 0.002°
• γ: 90°
• Cell volume: 4247.6 ± 1.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0679
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1384
• Weighted residual factors for all reflections included in the refinement: 0.1474
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No