Information card for entry 4032944

Structure parameters

• Formula: C13 H11 B F2 N2 O3 S
• Calculated formula: C13 H11 B F2 N2 O3 S
• SMILES: S(C1=C(O[B](F)(F)[O]=C1c1[nH]ccc1)c1[nH]ccc1)C(=O)C
• Title of publication: H-Aggregated π-Systems Based on Disulfide-Linked Dimers of Dipyrrolyldiketone Boron Complexes.
• Authors of publication: Sasano, Yoshifumi; Sato, Ryuma; Shigeta, Yasuteru; Yasuda, Nobuhiro; Maeda, Hiromitsu
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 20
• Pages of publication: 11166 - 11172
• a: 8.544 ± 0.003 Å
• b: 15.711 ± 0.005 Å
• c: 10.064 ± 0.003 Å
• α: 90°
• β: 97.355 ± 0.005°
• γ: 90°
• Cell volume: 1339.8 ± 0.8 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 7
• 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: 0.0375
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No