Information card for entry 7712875

Structure parameters

• Formula: C64 H42 Br2 N7
• Calculated formula: C64 H45 Br2 N7
• SMILES: Brc1cc(n2c3c(ccc(c4ccc(c5cc(nc(c6ncc(cc6)C)c5)c5ncc(C)cc5)cc4)c3)c3c2cc(c2ccc(c4cc(nc(c4)c4ncc(cc4)C)c4ncc(cc4)C)cc2)cc3)cc(Br)c1
• Title of publication: Bi-directional geometric constraints in the construction of giant dual-rim nanorings
• Authors of publication: Zhong, Wanying; Wang, Zhantao; Yu, Wei-Dong; Wang, Ning; Fu, Fan; Wang, Jun; Zhao, He; Liu, Die; Jiang, Zhilong; Wang, Pingshan; Chen, Mingzhao
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 11.3268 ± 0.0002 Å
• b: 15.5229 ± 0.0003 Å
• c: 17.3816 ± 0.0003 Å
• α: 101.456 ± 0.0016°
• β: 98.3563 ± 0.0016°
• γ: 107.534 ± 0.0016°
• Cell volume: 2786.4 ± 0.1 ų
• Cell temperature: 99.93 ± 0.18 K
• Ambient diffraction temperature: 99.93 ± 0.18 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: 0.0659
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1137
• Weighted residual factors for all reflections included in the refinement: 0.1208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No