Information card for entry 4512842

Structure parameters

• Chemical name: ?tetraethyl 4,4'-(1,4-phenylene)bis(pyridine-2,6-dicarboxylate)
• Formula: C28 H28 N2 O8
• Calculated formula: C28 H28 N2 O8
• SMILES: c1(C(=O)OCC)nc(cc(c2ccc(cc2)c2cc(C(=O)OCC)nc(c2)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: 6.7914 ± 0.0004 Å
• b: 10.0137 ± 0.0007 Å
• c: 10.9532 ± 0.001 Å
• α: 113.673 ± 0.007°
• β: 92.345 ± 0.006°
• γ: 107.5 ± 0.006°
• Cell volume: 639.4 ± 0.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0392
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.0962
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No