Information card for entry 1508595

Structure parameters

• Common name: NDT3-TIPS-Bpin
• Chemical name: NDT3-TIPS-Bpin
• Formula: C44 H70 B2 O4 S2 Si2
• Calculated formula: C44 H70 B2 O4 S2 Si2
• 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: 25.371 ± 0.017 Å
• b: 15.486 ± 0.01 Å
• c: 15.01 ± 0.01 Å
• α: 90 ± 0.0013°
• β: 115.355 ± 0.0016°
• γ: 90 ± 0.0013°
• Cell volume: 5329 ± 6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1234
• Residual factor for significantly intense reflections: 0.0922
• Weighted residual factors for significantly intense reflections: 0.2433
• Weighted residual factors for all reflections included in the refinement: 0.2706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No