Information card for entry 2210769

Structure parameters

• Chemical name: 1,5-Bis(3-bromothien-2-yl)-3-(3-nitrophenyl)pentane-1,5-dione
• Formula: C19 H13 Br2 N O4 S2
• Calculated formula: C19 H13 Br2 N O4 S2
• SMILES: N(=O)(=O)c1cc(ccc1)C(CC(=O)c1sccc1Br)CC(=O)c1sccc1Br
• Title of publication: 1,5-Bis(3-bromo-2-thienyl)-3-(3-nitrophenyl)pentane-1,5-dione
• Authors of publication: Yathirajan, H. S.; Sarojini, B. K.; Ashalatha, B. V; Narayana, B.; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4554 - o4555
• a: 17.5329 ± 0.0013 Å
• b: 15.6345 ± 0.0009 Å
• c: 7.4723 ± 0.0006 Å
• α: 90°
• β: 96.932 ± 0.006°
• γ: 90°
• Cell volume: 2033.3 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0446
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes