Information card for entry 7117790

Structure parameters

• Formula: C40 H28 N2 O2
• Calculated formula: C40 H26 N2 O2
• SMILES: c12c3cccc2OC2(c4c1c(OC13c3ccccc3N(c3ccccc13)C)ccc4)c1ccccc1N(c1ccccc21)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: 9.176 ± 0.006 Å
• b: 8.514 ± 0.005 Å
• c: 18.197 ± 0.011 Å
• α: 90°
• β: 104.035 ± 0.001°
• γ: 90°
• Cell volume: 1379.2 ± 1.5 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.1864
• Goodness-of-fit parameter for all reflections included in the refinement: 0.81
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No