Information card for entry 4519422

Structure parameters

• Chemical name: (2E,6E)-2,6-bis[4-(methylthio)benzylidene]cyclohexanone
• Formula: C22 H22 O S2
• Calculated formula: C22 H22 O S2
• SMILES: S(c1ccc(/C=C\2C(=O)C(=C\c3ccc(SC)cc3)\CCC2)cc1)C
• Title of publication: Structure–Property Relationships of Dibenzylidenecyclohexanones
• Authors of publication: Fomina, Marina V.; Vatsadze, Sergey Z.; Freidzon, Alexandra Ya.; Kuz’mina, Lyudmila G.; Moiseeva, Anna A.; Starostin, Roman O.; Nuriev, Vyacheslav N.; Gromov, Sergey P.
• Journal of publication: ACS Omega
• Year of publication: 2022
• Journal volume: 7
• Journal issue: 12
• Pages of publication: 10087 - 10099
• a: 9.2176 ± 0.0011 Å
• b: 22.382 ± 0.003 Å
• c: 18.333 ± 0.002 Å
• α: 90°
• β: 103.619 ± 0.002°
• γ: 90°
• Cell volume: 3675.9 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1898
• Residual factor for significantly intense reflections: 0.1075
• Weighted residual factors for significantly intense reflections: 0.296
• Weighted residual factors for all reflections included in the refinement: 0.324
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No