Information card for entry 4126571

Structure parameters

• Formula: C142 H114 N18 O12
• Calculated formula: C142 H114 N18 O12
• SMILES: c1cccnc1c1cc(c2ccc(c3cc4c(cc3C(=O)OCCOCCOCCOC(=O)c3cc(c5ccc(c6cc(nc(c6)c6ncccc6)c6ncccc6)cc5)c(cc3c3ccc(cc3)c3cc(nc(c5ccccn5)c3)c3ncccc3)C(=O)OCCOCCOCCOC4=O)c3ccc(cc3)c3cc(nc(c3)c3ncccc3)c3ccccn3)cc2)cc(n1)c1ncccc1.n1ccccc1.c1ncccc1.c1ccncc1.n1ccccc1.c1ccncc1.c1ccncc1
• Title of publication: Shackling Effect Induced Property Differences in Metallo-Supramolecular Polymers.
• Authors of publication: Li, Zhikai; Gu, Jiali; Qi, Shengli; Wu, Dezhen; Gao, Lingfeng; Chen, Ze; Guo, Jun; Li, Xiaohong; Wang, Yong; Yang, Xiaoming; Tu, Yingfeng
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 16.1025 ± 0.0009 Å
• b: 17.336 ± 0.0009 Å
• c: 24.1196 ± 0.0014 Å
• α: 79.233 ± 0.002°
• β: 88.547 ± 0.002°
• γ: 63.057 ± 0.002°
• Cell volume: 5883 ± 0.6 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0796
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1535
• Weighted residual factors for all reflections included in the refinement: 0.1862
• Goodness-of-fit parameter for all reflections included in the refinement: 0.63
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No