Information card for entry 1551446

Structure parameters

• Formula: C31 H44 Cl N7 O8
• Calculated formula: C31 H44 Cl N7 O8
• SMILES: O=N(=O)c1ccc(NC(=O)N[C@H]2CCC3(C(C2)C[C@H](NC(=O)Nc2ccc(N(=O)=O)cc2)CC3)C(=O)OCC)cc1.[N+](C)(C)(C)C.[Cl-]
• Title of publication: Efficient, non-toxic anion transport by synthetic carriers in cells and epithelia
• Authors of publication: Hongyu Li; Hennie Valkenier; Luke W. Judd; Peter R. Brotherhood; Sabir Hussain; James A. Cooper; Ondrej Jurcek; Hazel A. Sparkes; David N. Sheppard; Anthony P. Davis
• Journal of publication: Nature Chemistry
• Year of publication: 2016
• Journal volume: 8
• Pages of publication: 24 - 32
• a: 12.1881 ± 0.0003 Å
• b: 24.5629 ± 0.0006 Å
• c: 12.5908 ± 0.0003 Å
• α: 90°
• β: 117.009 ± 0.002°
• γ: 90°
• Cell volume: 3358.27 ± 0.15 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0706
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.0889
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No