Information card for entry 4512839

Structure parameters

• Chemical name: diethyl 4-bromopyridine-2,6-dicarboxylate
• Formula: C11 H12 Br N O4
• Calculated formula: C11 H12 Br N O4
• SMILES: Brc1cc(nc(C(=O)OCC)c1)C(=O)OCC
• Title of publication: Hirshfeld Surface Investigation of Structure-Directing Interactions within Dipicolinic Acid Derivatives.
• Authors of publication: Martin, Adam D.; Britton, Joshua; Easun, Timothy L.; Blake, Alexander J.; Lewis, William; Schröder, Martin
• Journal of publication: Crystal growth & design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 4
• Pages of publication: 1697 - 1706
• a: 15.3907 ± 0.0006 Å
• b: 4.33847 ± 0.00015 Å
• c: 19.538 ± 0.0008 Å
• α: 90°
• β: 110.046 ± 0.004°
• γ: 90°
• Cell volume: 1225.56 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0229
• Residual factor for significantly intense reflections: 0.0214
• Weighted residual factors for significantly intense reflections: 0.0568
• Weighted residual factors for all reflections included in the refinement: 0.0582
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No