Information card for entry 2224533

Structure parameters

• Chemical name: 1,2-Di-4-pyridylethane <i>N</i>,<i>N</i>'-dioxide‒acetic acid (1/2)
• Formula: C16 H20 N2 O6
• Calculated formula: C16 H20 N2 O6
• SMILES: c1cc(ccn1=O)CCc1ccn(cc1)=O.O=C(C)O.C(=O)(C)O
• Title of publication: 1,2-Di-4-pyridylethane <i>N</i>,<i>N</i>'-dioxide‒acetic acid (1/2)
• Authors of publication: Boron, Elaine P.; Knaust, Jacqueline M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o2970
• a: 7.1109 ± 0.0006 Å
• b: 7.1562 ± 0.0006 Å
• c: 9.2888 ± 0.0007 Å
• α: 73.719 ± 0.001°
• β: 87.508 ± 0.001°
• γ: 64.424 ± 0.001°
• Cell volume: 407.62 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0467
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1293
• Weighted residual factors for all reflections included in the refinement: 0.1326
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes