Information card for entry 7158317

Structure parameters

• Formula: C31 H53 Ca Cl3 I2 N8 O12
• Calculated formula: C31 H53 Ca Cl3 I2 N8 O12
• SMILES: n1c2Oc3cccc(Oc4nc(nc(OCC[O]5[Ca]67([O](CCOc(nc1N(CC)CC)n2)CC[O]6CC[O]7CC5)([OH2])([OH2])[OH2])n4)N(CC)CC)c3.[I-].[I-].ClC(Cl)Cl.O
• Title of publication: Cation-chloride cotransport mediated by an ion pair transporter.
• Authors of publication: Zhu, Jun; Wang, Xu-Dong; Luo, Jian; Ao, Yu-Fei; Wang, Qi-Qiang; Wang, De-Xian
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 39
• Pages of publication: 8586 - 8590
• a: 15.2822 ± 0.0005 Å
• b: 20.3116 ± 0.0005 Å
• c: 16.7995 ± 0.0006 Å
• α: 90°
• β: 117.084 ± 0.005°
• γ: 90°
• Cell volume: 4642.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 7
• 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: 0.0383
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.0828
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No