Information card for entry 1515200

Structure parameters

• Formula: C48 H72 K2 N6 O18
• Calculated formula: C48 H72 K2 N6 O18
• SMILES: [nH]1ccc2cccc(NC(=O)NCCCCNC(=O)Nc3cccc4cc[nH]c34)c12.[K]12345[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6.[K]12345[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6.[O-]C(=O)C(=O)[O-]
• Title of publication: Tunable transmembrane chloride transport by bis-indolylureas
• Authors of publication: Haynes, Cally J. E.; Moore, Stephen J.; Hiscock, Jennifer R.; Marques, Igor; Costa, Paulo J.; Félix, Vítor; Gale, Philip A.
• Journal of publication: Chemical Science
• Year of publication: 2012
• Journal volume: 3
• Journal issue: 5
• Pages of publication: 1436
• a: 22.76 ± 0.03 Å
• b: 7.558 ± 0.009 Å
• c: 31.61 ± 0.05 Å
• α: 90°
• β: 97.626 ± 0.019°
• γ: 90°
• Cell volume: 5389 ± 13 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.3426
• Residual factor for significantly intense reflections: 0.1183
• Weighted residual factors for significantly intense reflections: 0.2544
• Weighted residual factors for all reflections included in the refinement: 0.4094
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No