Information card for entry 7108018

Structure parameters

• Formula: C99 H85 B4 F12 O8 S4
• Calculated formula: C99 H85 B4 F12 O8 S4
• Title of publication: Guest-induced self-assembly of a macrocyclic boronic ester containing diarylethene units: enhancement of photoresponsivity
• Authors of publication: Nobuharu Iwasawa; Hiroki Takahagi; Kosuke Ono; Kotaro Fujii; Hidehiro Uekusa
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 7477
• a: 15.32 ± 0.0016 Å
• b: 36.839 ± 0.004 Å
• c: 17.429 ± 0.0018 Å
• α: 90°
• β: 102.972 ± 0.003°
• γ: 90°
• Cell volume: 9585.4 ± 1.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2835
• Residual factor for significantly intense reflections: 0.2113
• Weighted residual factors for significantly intense reflections: 0.4961
• Weighted residual factors for all reflections included in the refinement: 0.527
• Goodness-of-fit parameter for all reflections included in the refinement: 1.615
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No