Information card for entry 2217811

Structure parameters

• Chemical name: 2-[2-(4-Methylbenzoyl)-3,3-bis(methylsulfanyl)prop-2-enylidene]malononitrile
• Formula: C16 H14 N2 O S2
• Calculated formula: C16 H14 N2 O S2
• SMILES: S(C(=C(C=C(C#N)C#N)C(=O)c1ccc(cc1)C)SC)C
• Title of publication: 2-[2-(4-Methylbenzoyl)-3,3-bis(methylsulfanyl)prop-2-enylidene]malononitrile
• Authors of publication: Nirmala, Joseph; Unnikrishnan, N. V.; Asokan, C. V.; Anabha, E. R.; Sudarsanakumar, C.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 3
• Pages of publication: o592
• a: 16.605 ± 0.0013 Å
• b: 10.76 ± 0.002 Å
• c: 9.905 ± 0.002 Å
• α: 90°
• β: 110.09 ± 0.02°
• γ: 90°
• Cell volume: 1662 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0513
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1502
• Weighted residual factors for all reflections included in the refinement: 0.1562
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes