Information card for entry 4028981

Structure parameters

• Formula: C26 H34 B2 Br2 O4
• Calculated formula: C26 H34 B2 Br2 O4
• SMILES: BrCc1cc(ccc1B1OC(C(O1)(C)C)(C)C)c1cc(c(cc1)B1OC(C(O1)(C)C)(C)C)CBr
• Title of publication: The Leaving Group Strongly Affects H2O2-Induced DNA Cross-Linking by Arylboronates.
• Authors of publication: Cao, Sheng; Wang, Yibin; Peng, Xiaohua
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 2
• Pages of publication: 501 - 508
• a: 19.0571 ± 0.0003 Å
• b: 26.6288 ± 0.0004 Å
• c: 22.2563 ± 0.0004 Å
• α: 90°
• β: 100.207 ± 0.0016°
• γ: 90°
• Cell volume: 11115.6 ± 0.3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0811
• Residual factor for significantly intense reflections: 0.0743
• Weighted residual factors for significantly intense reflections: 0.1982
• Weighted residual factors for all reflections included in the refinement: 0.2044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No