Information card for entry 4032947

Structure parameters

• Formula: C22 H16 B2 F4 N4 O4 S2
• Calculated formula: C22 H16 B2 F4 N4 O4 S2
• SMILES: S(SC1=C(O[B](F)(F)[O]=C1c1[nH]ccc1)c1[nH]ccc1)C1=C(O[B](F)(F)[O]=C1c1[nH]ccc1)c1[nH]ccc1
• 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: 9.624 ± 0.004 Å
• b: 11.522 ± 0.005 Å
• c: 12.61 ± 0.006 Å
• α: 109.022 ± 0.005°
• β: 112.19 ± 0.005°
• γ: 98.651 ± 0.007°
• Cell volume: 1162.7 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2033
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1084
• Weighted residual factors for all reflections included in the refinement: 0.1761
• Goodness-of-fit parameter for all reflections included in the refinement: 0.712
• Diffraction radiation wavelength: 0.78291 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No