Information card for entry 2237517

Structure parameters

• Common name: bisthiochromanone
• Chemical name: 3-[(4-Oxo-4<i>H</i>-thiochromen-3-yl)methyl]-4<i>H</i>-thiochromen-4-one
• Formula: C19 H12 O2 S2
• Calculated formula: C19 H12 O2 S2
• SMILES: O=c1c(csc2c1cccc2)Cc1csc2c(c1=O)cccc2
• Title of publication: 3-[(4-Oxo-4<i>H</i>-thiochromen-3-yl)methyl]-4<i>H</i>-thiochromen-4-one
• Authors of publication: Somasundaram, M.; Athavan, S.; Balasubramanian, K. K.; Saiganesh, R.; Kabilan, S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 3
• Pages of publication: o358
• a: 11.948 ± 0.0005 Å
• b: 11.8649 ± 0.0005 Å
• c: 11.1416 ± 0.0005 Å
• α: 90°
• β: 108.918 ± 0.002°
• γ: 90°
• Cell volume: 1494.14 ± 0.11 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.0388
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.1102
• Weighted residual factors for all reflections included in the refinement: 0.1183
• Goodness-of-fit parameter for all reflections included in the refinement: 0.884
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes