Information card for entry 1508596

Structure parameters

• Common name: NDT4-TIPS-BPin
• Chemical name: NDT4-TIPS-BPin
• Formula: C50 H84 B2 O4 S2 Si2
• Calculated formula: C50 H84 B2 O4 S2 Si2
• SMILES: s1c(cc2c3cc(c4sc(cc4c3cc(c12)B1OC(C(O1)(C)C)(C)C)[Si](C(C)C)(C(C)C)C(C)C)B1OC(C(O1)(C)C)(C)C)[Si](C(C)C)(C(C)C)C(C)C.CCCCCC
• Title of publication: Orthogonally functionalized naphthodithiophenes: selective protection and borylation.
• Authors of publication: Shinamura, Shoji; Sugimoto, Ryusuke; Yanai, Naoyuki; Takemura, Noriko; Kashiki, Tomoya; Osaka, Itaru; Miyazaki, Eigo; Takimiya, Kazuo
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 18
• Pages of publication: 4718 - 4721
• a: 15.815 ± 0.002 Å
• b: 14.931 ± 0.003 Å
• c: 22.388 ± 0.004 Å
• α: 90 ± 0.0018°
• β: 96.775 ± 0.002°
• γ: 90 ± 0.0018°
• Cell volume: 5249.6 ± 1.6 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1231
• Residual factor for significantly intense reflections: 0.1026
• Weighted residual factors for significantly intense reflections: 0.3037
• Weighted residual factors for all reflections included in the refinement: 0.3305
• Goodness-of-fit parameter for all reflections included in the refinement: 1.217
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No