Information card for entry 4031314

Structure parameters

• Formula: C16 H10 N2 O S
• Calculated formula: C16 H10 N2 O S
• SMILES: C1(/C(c2ccccc2s1)=C(/c1ccccc1)C#N)=NO
• Title of publication: Synthesis and Characterization of a Two Stage, Nonlinear Photobase Generator.
• Authors of publication: Hayes, Colin O.; Bell, William K.; Cassidy, Benjamin R.; Willson, C. Grant
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 15
• Pages of publication: 7530 - 7535
• a: 6.84 Å
• b: 8.619 Å
• c: 11.394 Å
• α: 99.62°
• β: 92.49°
• γ: 91.05°
• Cell volume: 661.427 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0591
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1239
• Weighted residual factors for all reflections included in the refinement: 0.1279
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No