Information card for entry 1501739

Structure parameters

• Common name: bainthrone
• Chemical name: 9,9'-bi-9(10H)-anthracenylidene-10,1'-dione
• Formula: C28 H16 O2
• Calculated formula: C28 H16 O2
• SMILES: O=C1c2ccccc2C(=C2c3ccccc3C(=O)c3c2cccc3)c2c1cccc2
• Title of publication: On the origin of the solid-state thermochromism and thermal fatigue of polycyclic overcrowded enes.
• Authors of publication: Naumov, Panče; Ishizawa, Nobuo; Wang, Jun; Pejov, Ljupčo; Pumera, Martin; Lee, Sang Cheol
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2011
• Journal volume: 115
• Journal issue: 30
• Pages of publication: 8563 - 8570
• a: 10.1822 ± 0.0006 Å
• b: 8.4359 ± 0.0005 Å
• c: 11.6494 ± 0.0006 Å
• α: 90°
• β: 109.537 ± 0.002°
• γ: 90°
• Cell volume: 943.03 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0705
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0873
• Weighted residual factors for all reflections included in the refinement: 0.1002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No