Information card for entry 4512838

Structure parameters

• Chemical name: tetramethyl 4,4'-(1,4-phenylene)bis(pyridine-2,6-dicarboxylate)
• Formula: C9 H8 Br N O4
• Calculated formula: C9 H8 Br N O4
• SMILES: Brc1cc(nc(C(=O)OC)c1)C(=O)OC
• 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: 3.9543 ± 0.0004 Å
• b: 13.6225 ± 0.0017 Å
• c: 18.749 ± 0.002 Å
• α: 98.438 ± 0.01°
• β: 93.014 ± 0.009°
• γ: 97.68 ± 0.009°
• Cell volume: 987.38 ± 0.19 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.041
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0824
• Weighted residual factors for all reflections included in the refinement: 0.0871
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No