Information card for entry 4087267

Structure parameters

• Formula: C55.88 H43.38 B N4 S
• Calculated formula: C55.5 H42.5 B N4 S
• Title of publication: Borylated Arylamine‒Benzothiadiazole Donor‒Acceptor Materials as Low-LUMO, Low-Band-Gap Chromophores
• Authors of publication: Crossley, Daniel L.; Goh, Rosanne; Cid, Jessica; Vitorica-Yrezabal, Inigo; Turner, Michael L.; Ingleson, Michael J.
• Journal of publication: Organometallics
• Year of publication: 2017
• a: 10.9377 ± 0.0005 Å
• b: 19.7172 ± 0.0008 Å
• c: 20.4051 ± 0.0011 Å
• α: 107.025 ± 0.004°
• β: 97.494 ± 0.004°
• γ: 93.238 ± 0.004°
• Cell volume: 4150.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1007
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.132
• Weighted residual factors for all reflections included in the refinement: 0.1512
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No