Information card for entry 1501734

Structure parameters

• Chemical name: 2-(thioxanthen-9-ylidene)indane-1,3-dione
• Formula: C22 H12 O2 S
• Calculated formula: C22 H12 O2 S
• SMILES: S1c2c(C(c3ccccc13)=C1C(=O)c3c(cccc3)C1=O)cccc2
• 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: 9.5862 ± 0.0005 Å
• b: 8.1401 ± 0.0004 Å
• c: 21.2445 ± 0.0012 Å
• α: 90°
• β: 94.236 ± 0.004°
• γ: 90°
• Cell volume: 1653.24 ± 0.15 ų
• Cell temperature: 400 ± 2 K
• Ambient diffraction temperature: 400 ± 2 K
• Number of distinct elements: 4
• 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: 0.1304
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No