Information card for entry 4033396

Structure parameters

• Formula: C48 H62 B2 F8 N12 O6
• Calculated formula: C48 H62 B2 F8 N12 O6
• SMILES: [B](F)(F)(F)[F-].c1cc2ccc1Oc1nnc(nn1)Oc1ccc(N(C(=O)C)c3ccc(cc3)Oc3nnc(nn3)Oc3ccc(N2C(=O)C)cc3)cc1.[N+](CC)(CC)(CC)CC.[B](F)(F)(F)[F-].[N+](CC)(CC)(CC)CC
• 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: 10.748 ± 0.002 Å
• b: 10.876 ± 0.002 Å
• c: 12.884 ± 0.003 Å
• α: 114.14 ± 0.03°
• β: 95.19 ± 0.03°
• γ: 99.31 ± 0.03°
• Cell volume: 1335.6 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0554
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No