Information card for entry 4127544

Structure parameters

• Formula: C30 H30 B2 O4 S2
• Calculated formula: C30 H30 B2 O4 S2
• SMILES: B1(c2ccc3C=C(B(O)c4ccc(C=C1c1ccccc1)c2c34)c1ccccc1)O.S(=O)(C)C.O=S(C)C
• Title of publication: Tunable Low-LUMO Boron-Doped Polycyclic Aromatic Hydrocarbons by General One-Pot C-H Borylations.
• Authors of publication: Farrell, Jeffrey M.; Mützel, Carina; Bialas, David; Rudolf, Maximilian; Menekse, Kaan; Krause, Ana-Maria; Stolte, Matthias; Würthner, Frank
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 22
• Pages of publication: 9096 - 9104
• a: 5.7757 ± 0.0006 Å
• b: 10.0831 ± 0.0012 Å
• c: 12.4448 ± 0.0014 Å
• α: 70.856 ± 0.005°
• β: 84.636 ± 0.005°
• γ: 73.657 ± 0.005°
• Cell volume: 657 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0342
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No