Information card for entry 2237468

Structure parameters

• Chemical name: 5,17-Diformyl-25,26,27,28-tetrapropoxycalix[4]arene
• Formula: C42 H48 O6
• Calculated formula: C42 H48 O6
• SMILES: O(c1c2cc(cc1Cc1c(OCCC)c(Cc3cc(cc(c3OCCC)Cc3c(OCCC)c(C2)ccc3)C=O)ccc1)C=O)CCC
• Title of publication: 5,17-Diformyl-25,26,27,28-tetrapropoxycalix[4]arene
• Authors of publication: Li, Zhengyi; Ma, Hongzhao; Lai, Yuan; Chen, Liang; Sun, Xiaoqiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 3
• Pages of publication: o424
• a: 14.7121 ± 0.0015 Å
• b: 17.5133 ± 0.0019 Å
• c: 28.912 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7449.4 ± 1.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1179
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.1903
• Weighted residual factors for all reflections included in the refinement: 0.22
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes