Information card for entry 7126430

Structure parameters

• Formula: C44 H34 O
• Calculated formula: C44 H34 O
• SMILES: o1c2c(c3c1c1c(c(c4c(cc(cc4C)C)C)c4c1cccc4)cc3)ccc1c(c3c(c21)cccc3)c1c(C)cc(cc1C)C
• Title of publication: Open-shell singlet diradicaloid difluoreno[4,3-b:3',4'-d]furan and its radical cation and dianion.
• Authors of publication: Mori, Sakura; Akita, Motoko; Suzuki, Shuichi; Asano, Motoko S.; Murata, Michihisa; Akiyama, Tsuyoshi; Matsumoto, Taisuke; Kitamura, Chitoshi; Kato, Shin-Ichiro
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 44
• Pages of publication: 5881 - 5884
• a: 8.0514 ± 0.0002 Å
• b: 29.7733 ± 0.0007 Å
• c: 12.8449 ± 0.0003 Å
• α: 90°
• β: 92.127 ± 0.002°
• γ: 90°
• Cell volume: 3077.02 ± 0.13 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 3
• 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: 0.0478
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1032
• Weighted residual factors for all reflections included in the refinement: 0.1078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No