Information card for entry 7213047

Structure parameters

• Formula: C21 H18 N4 S
• Calculated formula: C21 H18 N4 S
• SMILES: S(/C(=C(/N1N=C(C#N)CC1)c1ccccc1)c1ccccc1)CCC#N
• Title of publication: 1,2,3-Thiadiazol-3-ium-3-methanide (ylide) 1,3-dipoles: cycloaddition–rearrangement sequences leading to substituted 1-(2-vinylthioethenyl)pyrazole systems: azolium 1,3-dipoles
• Authors of publication: Butler, Richard N.; Cloonan, Martin O.; McArdle, P.; Cunningham, D.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 1999
• Journal issue: 11
• Pages of publication: 1415
• a: 9.2079 ± 0.001 Å
• b: 10.2328 ± 0.001 Å
• c: 10.764 ± 0.002 Å
• α: 105.59 ± 0.015°
• β: 99.435 ± 0.013°
• γ: 91.538 ± 0.011°
• Cell volume: 961 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.081
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.1055
• Weighted residual factors for all reflections included in the refinement: 0.1173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No