Information card for entry 8105952

Structure parameters

• Formula: C18 H22 N4 O6
• Calculated formula: C18 H22 N4 O6
• SMILES: O=C(NCc1cnccc1)C(=O)NCc1cnccc1.OC(=O)C.OC(=O)C
• Title of publication: Crystal structure of the co-crystal N,N′-bis(3-pyridylmethyl)oxalamide acetic acid (1/2), C14H14N4O2⋅2C2H4O2
• Authors of publication: Tan, Sang Loon; Tiekink, Edward R.T.
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2019
• Journal volume: 234
• Journal issue: 5
• Pages of publication: 1113 - 1116
• a: 5.0305 ± 0.0001 Å
• b: 12.4151 ± 0.0004 Å
• c: 15.5353 ± 0.0005 Å
• α: 96.186 ± 0.003°
• β: 98.961 ± 0.002°
• γ: 96.669 ± 0.002°
• Cell volume: 944.05 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0488
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1149
• Weighted residual factors for all reflections included in the refinement: 0.1213
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No