Information card for entry 8000496

Structure parameters

• Common name: 3,3',6,6'-tetramethoxybianthrone
• Chemical name: 3,3',6,6'-tetramethoxy-10H,10'H-[9,9'-bianthracenylidene]-10,10'-dione
• Formula: C32 H24 O6
• Calculated formula: C32 H24 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: 11.5969 ± 0.0005 Å
• b: 13.4458 ± 0.0006 Å
• c: 15.9778 ± 0.0009 Å
• α: 90°
• β: 107.103 ± 0.008°
• γ: 90°
• Cell volume: 2381.2 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0533
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No