Information card for entry 2213018

Structure parameters

• Chemical name: (2E)-1-(3-bromophenyl)-3-(2-thienyl)prop-2-en-1-one
• Formula: C13 H9 Br O S
• Calculated formula: C13 H9 Br O S
• SMILES: Brc1cccc(c1)C(=O)/C=C/c1cccs1
• Title of publication: (2<i>E</i>)-1-(3-Bromophenyl)-3-(2-thienyl)prop-2-en-1-one
• Authors of publication: Shea-Lin Ng; P. S. Patil; Ibrahim Abdul Razak; Hoong-Kun Fun; H. B. Ramesh Babu; S. M. Dharmaprakash
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: o1867 - o1868
• a: 5.8468 ± 0.0001 Å
• b: 7.4089 ± 0.0002 Å
• c: 13.1979 ± 0.0003 Å
• α: 100.215 ± 0.001°
• β: 91.086 ± 0.001°
• γ: 90.174 ± 0.001°
• Cell volume: 562.54 ± 0.02 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 297 ± 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: 0.0287
• Residual factor for significantly intense reflections: 0.0233
• Weighted residual factors for significantly intense reflections: 0.0652
• Weighted residual factors for all reflections included in the refinement: 0.0699
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes