Information card for entry 4133634

Structure parameters

• Formula: C44 H18 Cl4 N12 O12
• Calculated formula: C44 H18 Cl4 N12 O12
• SMILES: c1(nc2nc(n1)Oc1cc(C(=O)Oc3ccc(OC(=O)c4cc5Oc6nc(nc(n6)Oc6cccc(c6)Oc6nc(nc(n6)Cl)Oc(c5)c4)Cl)cc3)cc(Oc3nc(Oc4cccc(c4)O2)nc(n3)Cl)c1)Cl
• 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: 28.286 ± 0.006 Å
• b: 13.537 ± 0.003 Å
• c: 16.108 ± 0.003 Å
• α: 90°
• β: 116.85 ± 0.03°
• γ: 90°
• Cell volume: 5503 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2087
• Residual factor for significantly intense reflections: 0.1367
• Weighted residual factors for significantly intense reflections: 0.3444
• Weighted residual factors for all reflections included in the refinement: 0.3746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.701
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No