Information card for entry 1513240

Structure parameters

• Formula: C58 H48 B2 S2
• Calculated formula: C58 H48 B2 S2
• SMILES: CC1(C)c2cc(cc3c2B2c4c1cccc4Cc1c2c(C3(C)C)ccc1)c1ccc(s1)c1ccc(s1)c1cc2c3c(c1)C(C)(C)c1c4B3c3c(C2(C)C)cccc3Cc4ccc1
• Title of publication: π-Extended Planarized Triphenylboranes with Thiophene Spacers.
• Authors of publication: Shuto, Ayumi; Kushida, Tomokatsu; Fukushima, Tatsuya; Kaji, Hironori; Yamaguchi, Shigehiro
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 24
• Pages of publication: 6234 - 6237
• a: 15.74 ± 0.07 Å
• b: 8.443 ± 0.017 Å
• c: 16.49 ± 0.04 Å
• α: 90°
• β: 101.67 ± 0.08°
• γ: 90°
• Cell volume: 2146 ± 12 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• 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: 0.0957
• Residual factor for significantly intense reflections: 0.0708
• Weighted residual factors for significantly intense reflections: 0.1789
• Weighted residual factors for all reflections included in the refinement: 0.2005
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No