Information card for entry 7709313

Structure parameters

• Formula: C22 H18 B4 Br2 F6 N8 O
• Calculated formula: C22 H18 B4 Br2 F6 N8 O
• SMILES: Brc1c(n2c(c1C)C=[N]1N3c4[n](c5c([n]6c4N4[N](=Cc7n(c(c(Br)c7C)C)[B@]4(F)O[B@]23F)[B]6(F)F)cccc5)[B]1(F)F)C
• Title of publication: B-O-B Bridged BOPPY Derivatives: Synthesis, Structures, and Acid-Catalyzed Cis-Trans Isomeric Interconversion
• Authors of publication: Wang, Sisi; Wang, Zhaoli; Song, Wenting; Gao, Hu; Wu, Fan; Zhao, Yue; Chan, Kin Shing; Shen, Zhen
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 9.2437 ± 0.0008 Å
• b: 12.7062 ± 0.001 Å
• c: 13.7867 ± 0.001 Å
• α: 107.288 ± 0.002°
• β: 98.865 ± 0.003°
• γ: 96.501 ± 0.003°
• Cell volume: 1505.8 ± 0.2 ų
• Cell temperature: 296.15 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0517
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No