Information card for entry 7113017

Structure parameters

• Formula: C116 H116 N6 O18
• Calculated formula: C116 H116 N6 O18
• SMILES: C(=O)(c1ccc(C23CC4(c5ccc(C(=O)O)cc5)CC(c5ccc(C(=O)O)cc5)(C3)CC(C2)C4)cc1)O.n1ccc(cc1)c1ccc(c2ccncc2)cc1.OC.n1ccc(cc1)c1ccc(c2ccncc2)cc1.n1ccc(cc1)c1ccc(c2ccncc2)cc1.OC.OC.C(=O)(c1ccc(cc1)C12CC3(c4ccc(C(=O)O)cc4)CC(c4ccc(C(=O)O)cc4)(C1)CC(C2)C3)O.OC.OC.OC
• Title of publication: Design and construction of an organic crystal with a novel interpenetrated n-Borromean linked topology.
• Authors of publication: Men, Yong-Biao; Sun, Junliang; Huang, Zhi-Tang; Zheng, Qi-Yu
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 34
• Pages of publication: 6299 - 6301
• a: 19.264 ± 0.003 Å
• b: 19.264 ± 0.003 Å
• c: 23.188 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 7452 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0862
• Residual factor for significantly intense reflections: 0.081
• Weighted residual factors for significantly intense reflections: 0.2037
• Weighted residual factors for all reflections included in the refinement: 0.208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.196
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No