Information card for entry 1546615

Structure parameters

• Formula: C42 H18 Br6 N12 O6
• Calculated formula: C42 H18 Br6 N12 O6
• SMILES: Brc1c2Oc3nnc(Oc4c(Br)cc(c5ccc(Oc6nnc(Oc7ccc(c8ccc(Oc9nnc(Oc%10c(Br)cc(c(c1)cc2)cc%10)nn9)c(Br)c8)cc7Br)nn6)c(Br)c5)cc4)nn3
• Title of publication: O6-Corona[6]arenes with Expanded Cavities for Specific Complexation with C70.
• Authors of publication: Lu, Yao; Fu, Zhan-Da; Guo, Qing-Hui; Wang, Mei-Xiang
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 7
• Pages of publication: 1590 - 1593
• a: 6.6836 ± 0.0014 Å
• b: 27.722 ± 0.006 Å
• c: 27.939 ± 0.006 Å
• α: 90°
• β: 96.193 ± 0.003°
• γ: 90°
• Cell volume: 5146.4 ± 1.9 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 5
• 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: 0.0567
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1183
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No