Information card for entry 4033399

Structure parameters

• Formula: C38 H36 N12 O8
• Calculated formula: C38 H36 N12 O8
• SMILES: c12nnc(nn1)Oc1ccc(cc1)N(c1ccc(Oc3nnc(nn3)Oc3ccc(N(c4ccc(O2)cc4)C(=O)C)cc3)cc1)C(=O)C.N(C)(C)C=O.N(C)(C)C=O
• Title of publication: Synthesis, Structure, and Properties of Corona[6]arenes and Their Assembly with Anions in the Crystalline State.
• Authors of publication: Zhao, Meng-Yao; Wang, De-Xian; Wang, Mei-Xiang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 3
• Pages of publication: 1502 - 1509
• a: 12.2074 ± 0.0007 Å
• b: 15.747 ± 0.0008 Å
• c: 10.7007 ± 0.0006 Å
• α: 90°
• β: 110.957 ± 0.007°
• γ: 90°
• Cell volume: 1920.9 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.107
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1326
• Weighted residual factors for all reflections included in the refinement: 0.1563
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No