Information card for entry 8000497

Structure parameters

• Common name: 3,3',6,6'-tetra-n-octoxybianthrone (Twisted conformer)
• Chemical name: 3,3',6,6'-tetraoctoxy-10H,10'H-[9,9'-bianthracenylidene]-10,10'-dione
• Formula: C60 H80 O6
• Calculated formula: C60 H80 O6
• Title of publication: Biradicaloid Behavior of a Twisted Double Bond.
• Authors of publication: Hamamoto, Yosuke; Hirao, Yasukazu; Kubo, Takashi
• Journal of publication: The journal of physical chemistry letters
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 19
• Pages of publication: 4729 - 4734
• a: 6.7405 ± 0.0002 Å
• b: 38.8619 ± 0.0013 Å
• c: 19.7039 ± 0.0007 Å
• α: 90°
• β: 93.159 ± 0.003°
• γ: 90°
• Cell volume: 5153.6 ± 0.3 ų
• Cell temperature: 93.15 K
• Ambient diffraction temperature: 93.15 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: 0.1462
• Residual factor for significantly intense reflections: 0.1102
• Weighted residual factors for significantly intense reflections: 0.3056
• Weighted residual factors for all reflections included in the refinement: 0.3269
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No