Information card for entry 7121156

Structure parameters

• Chemical name: N,N',N''-(nitrilotris(ethane-2,1-diyl))tris(3-(trifluoromethyl)benzamide)
• Formula: C30 H27 F9 N4 O3
• Calculated formula: C30 H27 F9 N4 O3
• Title of publication: Modular tripodal receptors for the hydrosulfide (HS^-) anion.
• Authors of publication: Lau, Nathanael; Zakharov, Lev N.; Pluth, Michael D.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 19
• Pages of publication: 2337 - 2340
• a: 15.8131 ± 0.0005 Å
• b: 8.3293 ± 0.0003 Å
• c: 24.4837 ± 0.0007 Å
• α: 90°
• β: 99.684 ± 0.002°
• γ: 90°
• Cell volume: 3178.85 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0958
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.1626
• Weighted residual factors for all reflections included in the refinement: 0.185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No