Information card for entry 4103101

Structure parameters

• Chemical name: Thiourea - 1-(4-pyridyl)-2-(4-fluorophenyl)ethylene (1:1 co-crystal)
• Formula: C14 H14 F N3 S
• Calculated formula: C14 H14 F N3 S
• 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: 8.6368 ± 0.0004 Å
• b: 9.0716 ± 0.0004 Å
• c: 18.1959 ± 0.0009 Å
• α: 90°
• β: 101.156 ± 0.001°
• γ: 90°
• Cell volume: 1398.7 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0736
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.1314
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No