Information card for entry 4036979

Structure parameters

• Formula: C82 H62 N10 O10
• Calculated formula: C82 H62 N10 O10
• SMILES: O1c2nc3nc(Oc4ccc(c5nc6nc(n5)c5ccc(Oc7nc8nc(Oc9ccc(c%10nc(nc(n%10)c%10ccc(OCCOCCOCCOCCOCCOc%11ccc6cc%11)cc%10)c6ccc1cc6)cc9)ccc8cc7)cc5)cc4)ccc3cc2.c12ccccc1c1ccccc1cc2
• Title of publication: A Shape-Persistent Cryptand for Capturing Polycyclic Aromatic Hydrocarbons.
• Authors of publication: Zhang, Rui-Feng; Hu, Wen-Jing; Liu, Yahu A.; Zhao, Xiao-Li; Li, Jiu-Sheng; Jiang, Biao; Wen, Ke
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 13
• Pages of publication: 5649 - 5654
• a: 14.2186 ± 0.0009 Å
• b: 18.7376 ± 0.0012 Å
• c: 19.3927 ± 0.0012 Å
• α: 104.395 ± 0.002°
• β: 91.811 ± 0.002°
• γ: 92.565 ± 0.002°
• Cell volume: 4994.6 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1846
• Residual factor for significantly intense reflections: 0.1137
• Weighted residual factors for significantly intense reflections: 0.3174
• Weighted residual factors for all reflections included in the refinement: 0.3533
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No