Information card for entry 4028980

Structure parameters

• Formula: C14 H19 B Br2 O2
• Calculated formula: C14 H19 B Br2 O2
• SMILES: BrCc1c(ccc(c1)CBr)B1OC(C(O1)(C)C)(C)C
• 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: 7.7199 ± 0.0003 Å
• b: 20.8635 ± 0.0008 Å
• c: 10.065 ± 0.0003 Å
• α: 90°
• β: 102.553 ± 0.004°
• γ: 90°
• Cell volume: 1582.36 ± 0.1 ų
• Cell temperature: 100.4 ± 0.1 K
• Ambient diffraction temperature: 100.4 ± 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: 0.0411
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0706
• Weighted residual factors for all reflections included in the refinement: 0.0757
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No