Information card for entry 7125982

Structure parameters

• Chemical name: ICB68
• Formula: C21 H23 Cl F3 N5 O
• Calculated formula: C21 H23 Cl F3 N5 O
• SMILES: [Cl-].O(C)c1cc([nH]c1/C=[NH+]/C1CCCCC1)c1nnn(c2ccc(cc2)C(F)(F)F)c1
• Title of publication: Click-tambjamines as efficient and tunable bioactive anion transporters.
• Authors of publication: Carreira-Barral, Israel; Mielczarek, Marcin; Alonso-Carrillo, Daniel; Capurro, Valeria; Soto-Cerrato, Vanessa; Pérez Tomás, Ricardo; Caci, Emanuela; García-Valverde, María; Quesada, Roberto
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 21
• Pages of publication: 3218 - 3221
• a: 11.0699 ± 0.0004 Å
• b: 23.359 ± 0.0009 Å
• c: 16.6594 ± 0.0006 Å
• α: 90°
• β: 96.992 ± 0.002°
• γ: 90°
• Cell volume: 4275.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0733
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1427
• Weighted residual factors for all reflections included in the refinement: 0.1593
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No