Information card for entry 4032949

Structure parameters

• Formula: C47 H34 B2 Br0 Cl2 F4 N4 O4 S2
• Calculated formula: C47 H34 B2 Cl2 F4 N4 O4 S2
• SMILES: S(SC1=C(O[B]([O]=C1c1[nH]c(cc1)c1ccccc1)(F)F)c1[nH]c(c2ccccc2)cc1)C1=C(O[B](F)([O]=C1c1[nH]c(c2ccccc2)cc1)F)c1[nH]c(c2ccccc2)cc1.ClCCl
• 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: 12.0568 ± 0.0008 Å
• b: 12.3448 ± 0.001 Å
• c: 15.0292 ± 0.0008 Å
• α: 76.37 ± 0.011°
• β: 76.907 ± 0.011°
• γ: 80.343 ± 0.016°
• Cell volume: 2101.9 ± 0.3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0362
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No