Information card for entry 2228307

Structure parameters

• Chemical name: 2,3-Dibromo-3-(5-nitro-2-furyl)-1-(4-nitrophenyl)propan-1-one
• Formula: C13 H8 Br2 N2 O6
• Calculated formula: C13 H8 Br2 N2 O6
• SMILES: Br[C@@H](C(=O)c1ccc(N(=O)=O)cc1)[C@H](Br)c1oc(N(=O)=O)cc1.Br[C@H](C(=O)c1ccc(N(=O)=O)cc1)[C@@H](Br)c1oc(N(=O)=O)cc1
• Title of publication: 2,3-Dibromo-3-(5-nitro-2-furyl)-1-(4-nitrophenyl)propan-1-one
• Authors of publication: Fun, Hoong-Kun; Quah, Ching Kheng; Shetty, Shobhitha; Kalluraya, Balakrishna
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3128
• a: 12.1902 ± 0.0002 Å
• b: 12.2006 ± 0.0002 Å
• c: 9.9761 ± 0.0002 Å
• α: 90°
• β: 96.282 ± 0.001°
• γ: 90°
• Cell volume: 1474.81 ± 0.05 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0344
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0631
• Weighted residual factors for all reflections included in the refinement: 0.0659
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes