Information card for entry 2234014

Structure parameters

• Chemical name: 4,4,5,5-Tetramethyl-2-[1,3,6,8-tetrabromo-7-(4,4,5,5-tetramethyl-1,3,2- dioxaborolan-2-yl)pyren-2-yl]-1,3,2-dioxaborolane
• Formula: C28 H28 B2 Br4 O4
• Calculated formula: C28 H28 B2 Br4 O4
• SMILES: CC1(C)OB(OC1(C)C)c1c(Br)c2ccc3c4c2c(c1Br)ccc4c(c(c3Br)B1OC(C(O1)(C)C)(C)C)Br
• Title of publication: 4,4,5,5-Tetramethyl-2-[1,3,6,8-tetrabromo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyren-2-yl]-1,3,2-dioxaborolane
• Authors of publication: Chen, Ying; Yu, Wen-tao; Liu, Zhi-qiang; Yu, Ping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o771
• a: 15.5047 ± 0.001 Å
• b: 7.5136 ± 0.0005 Å
• c: 13.9191 ± 0.0009 Å
• α: 90°
• β: 113.961 ± 0.001°
• γ: 90°
• Cell volume: 1481.78 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.054
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes