Information card for entry 2210316

Structure parameters

• Chemical name: 1-(4-Nitrophenyl)-3-(2-thienyl)prop-2-en-1-one
• Formula: C13 H9 N O3 S
• Calculated formula: C13 H9 N O3 S0.996
• Title of publication: 1-(4-Nitrophenyl)-3-(2-thienyl)prop-2-en-1-one
• Authors of publication: Jeannie Bee-Jan Teh; P. S. Patil; Hoong-Kun Fun; Ibrahim Abdul Razak; S. M. Dharmaprakash
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o3957 - o3958
• a: 5.9056 ± 0.0001 Å
• b: 28.7358 ± 0.0005 Å
• c: 6.9265 ± 0.0002 Å
• α: 90°
• β: 104.568 ± 0.001°
• γ: 90°
• Cell volume: 1137.65 ± 0.04 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 297 ± 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: 0.0934
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1265
• Weighted residual factors for all reflections included in the refinement: 0.152
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes