Information card for entry 4032948

Structure parameters

• Formula: C47 H34 B2 Cl2 F4 N4 O5 S2
• Calculated formula: C47 H38 B2 Cl2 F4 N4 O6 S2
• 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: 8.896 ± 0.003 Å
• b: 31.258 ± 0.01 Å
• c: 16.54 ± 0.006 Å
• α: 90°
• β: 95.79 ± 0.005°
• γ: 90°
• Cell volume: 4576 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.2755
• Residual factor for significantly intense reflections: 0.0983
• Weighted residual factors for significantly intense reflections: 0.2227
• Weighted residual factors for all reflections included in the refinement: 0.3156
• Goodness-of-fit parameter for all reflections included in the refinement: 0.891
• Diffraction radiation wavelength: 0.78291 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No