Information card for entry 7108017

Structure parameters

• Formula: C120 H108 B4 F12 O8 S4
• Calculated formula: C121 H60 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: 17.2237 ± 0.0016 Å
• b: 28.777 ± 0.002 Å
• c: 22.1354 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10971.3 ± 1.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.2206
• Residual factor for significantly intense reflections: 0.1806
• Weighted residual factors for significantly intense reflections: 0.4902
• Weighted residual factors for all reflections included in the refinement: 0.5125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.808
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No