Information card for entry 1508706

Structure parameters

• Common name: TIPS-Bpin-BDS
• Chemical name: TIPS-Bpin-BDS
• Formula: C40 H68 B2 O4 Se2 Si2
• Calculated formula: C40 H68 B2 O4 Se2 Si2
• SMILES: [se]1c2c(cc1[Si](C(C)C)(C(C)C)C(C)C)c(c1[se]c([Si](C(C)C)(C(C)C)C(C)C)cc1c2B1OC(C(O1)(C)C)(C)C)B1OC(C(O1)(C)C)(C)C
• Title of publication: Borylation on benzo[1,2-b:4,5-b']- and naphtho[1,2-b:5,6-b']dichalcogenophenes: different chalcogene atom effects on borylation reaction depending on fused ring structure.
• Authors of publication: Nakano, Masahiro; Shinamura, Shoji; Sugimoto, Ryusuke; Osaka, Itaru; Miyazaki, Eigo; Takimiya, Kazuo
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 21
• Pages of publication: 5448 - 5451
• a: 12.433 ± 0.008 Å
• b: 13.331 ± 0.008 Å
• c: 14.725 ± 0.01 Å
• α: 90°
• β: 113.371 ± 0.002°
• γ: 90°
• Cell volume: 2240 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0724
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1864
• Weighted residual factors for all reflections included in the refinement: 0.1974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No