Information card for entry 4029712

Structure parameters

• Formula: C13 H12 Br2 N2 O3
• Calculated formula: C13 H12 Br2 N2 O3
• SMILES: BrC1=C(Br)C(=O)C(=O)C(=n2cn(cc2)CCCC)C1=O
• Title of publication: Synthesis of mesomeric betaine compounds with imidazolium-enolate structure.
• Authors of publication: Gonsior, Nina; Mohr, Fabian; Ritter, Helmut
• Journal of publication: Beilstein journal of organic chemistry
• Year of publication: 2012
• Journal volume: 8
• Pages of publication: 390 - 397
• a: 15.0119 ± 0.0006 Å
• b: 3.99067 ± 0.00018 Å
• c: 22.8802 ± 0.0009 Å
• α: 90°
• β: 93.428 ± 0.004°
• γ: 90°
• Cell volume: 1368.24 ± 0.1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0374
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0895
• Weighted residual factors for all reflections included in the refinement: 0.0921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No