Information card for entry 7219685

Structure parameters

• Formula: C14 H8 Br2 N2 O5
• Calculated formula: C14 H8 Br2 N2 O5
• SMILES: C(=O)(c1ccc(cc1C(=O)O)N(=O)=O)Nc1c(cccc1Br)Br
• Title of publication: Mechanochemical synthesis of phthalimides with crystal structures of intermediates and products
• Authors of publication: Colaço, Melwin; Dubois, Jean; Wouters, Johan
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 12
• Pages of publication: 2523
• a: 14.0897 ± 0.0003 Å
• b: 4.8183 ± 0.0001 Å
• c: 22.6757 ± 0.0003 Å
• α: 90°
• β: 90.607 ± 0.002°
• γ: 90°
• Cell volume: 1539.33 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0497
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1249
• Weighted residual factors for all reflections included in the refinement: 0.1289
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No