Information card for entry 4103106

Structure parameters

• Chemical name: Thiourea - 1-(4-pyridyl)-2-(2,4-dichlorophenyl)ethylene (1:1 co-crystal)
• Formula: C14 H13 Cl2 N3 S
• Calculated formula: C14 H13 Cl2 N3 S
• SMILES: S=C(N)N.n1ccc(cc1)/C=C/c1c(cc(cc1)Cl)Cl
• Title of publication: Thiourea as a Template for Photodimerization of Azastilbenes
• Authors of publication: Balakrishna R. Bhogala; Burjor Captain; Anand Parthasarathy; V. Ramamurthy
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 13434 - 13442
• a: 8.1013 ± 0.0004 Å
• b: 19.9354 ± 0.001 Å
• c: 9.799 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1582.56 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0686
• Weighted residual factors for all reflections included in the refinement: 0.0744
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No