Information card for entry 7219682

Structure parameters

• Formula: C14 H8 Br2 N2 O5
• Calculated formula: C14 H8 Br2 N2 O5
• SMILES: C(=O)(c1cccc(c1C(=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: 9.188 ± 0.005 Å
• b: 13.284 ± 0.007 Å
• c: 14.477 ± 0.008 Å
• α: 68.21 ± 0.05°
• β: 81.24 ± 0.04°
• γ: 75.69 ± 0.04°
• Cell volume: 1586.2 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1287
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.1365
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No