Information card for entry 1552477

Structure parameters

• Formula: C51 H58 O14
• Calculated formula: C51 H58 O14
• SMILES: c1(c2cc(c(c1)Cc1cc(OC)c(cc1OC)Cc1c(OC)cc(Cc3c(OC)cc(Cc4c(OC)cc(C2)c(OC)c4)c(OC)c3)c(OC)c1)OCC(=O)OCC)OCC(=O)OCC
• Title of publication: High compression strength single network hydrogels with pillar[5]arene junction points
• Authors of publication: Xu, Xiaowen; Jerca, Florica Adriana; Van Hecke, Kristof; Jerca, Valentin Victor; Hoogenboom, Richard
• Journal of publication: Materials Horizons
• Year of publication: 2020
• Journal volume: 7
• Journal issue: 2
• Pages of publication: 566 - 573
• a: 9.6444 ± 0.0003 Å
• b: 12.2441 ± 0.0003 Å
• c: 19.4216 ± 0.0004 Å
• α: 93.6475 ± 0.0017°
• β: 99.9526 ± 0.0019°
• γ: 92.348 ± 0.002°
• Cell volume: 2251.2 ± 0.1 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0516
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No