Information card for entry 4131201

Structure parameters

• Formula: C53 H82 Cl N11
• Calculated formula: C53 H82 Cl N11
• SMILES: [nH]1c2C(c3[nH]c(C4(c5[nH]c(C(c6[nH]c(C(c1cc2)(C)CCc1nnn(c1)CCCn1nnc(c1)CC4)cc6)(C)C)cc5)C)cc3)(C)C.[N+](CCCC)(CCCC)(CCCC)CCCC.[Cl-]
• Title of publication: Transmembrane Fluoride Transport: Direct Measurement and Selectivity Studies.
• Authors of publication: Clarke, Harriet J.; Howe, Ethan N. W.; Wu, Xin; Sommer, Fabian; Yano, Masafumi; Light, Mark E.; Kubik, Stefan; Gale, Philip A.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 50
• Pages of publication: 16515 - 16522
• a: 13.5356 ± 0.0002 Å
• b: 22.6654 ± 0.0004 Å
• c: 18.2173 ± 0.0003 Å
• α: 90°
• β: 109.617 ± 0.001°
• γ: 90°
• Cell volume: 5264.49 ± 0.15 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0908
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1473
• Weighted residual factors for all reflections included in the refinement: 0.1653
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No