Information card for entry 4133635

Structure parameters

• Formula: C48 H20 Cl4 N12 O12
• Calculated formula: C48 H20 Cl4 N12 O12
• SMILES: Clc1nc2Oc3cccc(Oc4nc(Oc5cc(cc(Oc(n1)n2)c5)C(=O)Oc1cc2c(cc1)ccc(OC(=O)c1cc5Oc6nc(Cl)nc(Oc7cccc(Oc8nc(Oc(c5)c1)nc(Cl)n8)c7)n6)c2)nc(Cl)n4)c3
• Title of publication: Toward Anion-π Interactions Directed Self-Assembly with Predesigned Dual Macrocyclic Receptors and Dianions.
• Authors of publication: Tuo, De-Hui; Liu, Wei; Wang, Xue-Yuan; Wang, Xu-Dong; Ao, Yu-Fei; Wang, Qi-Qiang; Li, Zhi-Yan; Wang, De-Xian
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 2
• Pages of publication: 1118 - 1125
• a: 16.2491 ± 0.0006 Å
• b: 13.0217 ± 0.0005 Å
• c: 26.5922 ± 0.0011 Å
• α: 90°
• β: 96.52 ± 0.003°
• γ: 90°
• Cell volume: 5590.3 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.1493
• Residual factor for significantly intense reflections: 0.0701
• Weighted residual factors for significantly intense reflections: 0.137
• Weighted residual factors for all reflections included in the refinement: 0.1634
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No