Information card for entry 1557189

Structure parameters

• Formula: C22 H12 F6 N2 O3
• Calculated formula: C22 H12 F6 N2 O3
• SMILES: FC(F)(F)c1ccc(NC(=O)c2c(O)c(C(=O)Nc3ccc(C(F)(F)F)cc3)ccc2)cc1
• Title of publication: Apoptosis-inducing activity of a fluorescent barrel-rosette M+/Cl− channel
• Authors of publication: Malla, Javid Ahmad; Umesh, Rintu M.; Vijay, Amal; Mukherjee, Arnab; Lahiri, Mayurika; Talukdar, Pinaki
• Journal of publication: Chemical Science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 9
• Pages of publication: 2420 - 2428
• a: 10.7749 ± 0.0011 Å
• b: 15.2475 ± 0.0015 Å
• c: 12.314 ± 0.0013 Å
• α: 90°
• β: 108.515 ± 0.008°
• γ: 90°
• Cell volume: 1918.4 ± 0.4 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: 0.2321
• Residual factor for significantly intense reflections: 0.0866
• Weighted residual factors for significantly intense reflections: 0.186
• Weighted residual factors for all reflections included in the refinement: 0.259
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No