Information card for entry 4033398

Structure parameters

• Formula: C49 H58 N12 O6 S
• Calculated formula: C49 H58 N12 O6 S
• SMILES: O1c2nnc(Oc3ccc(N(C(=O)C)c4ccc(Oc5nnc(Oc6ccc(N(C(=O)C)c7ccc1cc7)cc6)nn5)cc4)cc3)nn2.[N+](CCCC)(CCCC)(CCCC)CCCC.[S-]C#N
• 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: 11.209 ± 0.003 Å
• b: 25.782 ± 0.007 Å
• c: 17.261 ± 0.005 Å
• α: 90°
• β: 92.59 ± 0.005°
• γ: 90°
• Cell volume: 4983 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1039
• Residual factor for significantly intense reflections: 0.0929
• Weighted residual factors for significantly intense reflections: 0.2148
• Weighted residual factors for all reflections included in the refinement: 0.2214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.209
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No