Information card for entry 7117789

Structure parameters

• Formula: C40 H30 B2 F8 N2 O2
• Calculated formula: C40 H28 B2 F8 N2 O2
• SMILES: [B](F)(F)(F)[F-].[B](F)(F)(F)[F-].Oc1c(c(ccc1)c1c2ccccc2[n+](c2ccccc12)C)c1c(cccc1O)c1c2ccccc2[n+](c2ccccc12)C
• Title of publication: Two-way chromic interconversion of the 2,2'-biphenol-6,6'-diyl dication with 5H,10H-dioxapyrene or 9H,10H-4,5-dihydroxyphenanthrene
• Authors of publication: Yuto Sakano; Ryo Katoono; Kenshu Fujiwara; Takanori Suzuki
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 14303
• a: 12.1706 ± 0.0019 Å
• b: 19.581 ± 0.003 Å
• c: 27.574 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6571.2 ± 1.7 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for all reflections included in the refinement: 0.1515
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No