Information card for entry 4032946

Structure parameters

• Formula: C11 H9 B F2 N2 O2 S
• Calculated formula: C11 H9 B F2 N2 O2 S
• SMILES: c1ccc(C2=C(C(c3ccc[nH]3)=[O][B](O2)(F)F)S)[nH]1
• 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: 30.4109 ± 0.0014 Å
• b: 4.9043 ± 0.0003 Å
• c: 18.0383 ± 0.0009 Å
• α: 90°
• β: 122.921 ± 0.003°
• γ: 90°
• Cell volume: 2258.3 ± 0.2 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0865
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.0853
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.178
• Diffraction radiation wavelength: 0.7813 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No