Information card for entry 8105953

Structure parameters

• Formula: C20 H14 F4 I2 N4 O2
• Calculated formula: C20 H14 F4 I2 N4 O2
• SMILES: Ic1c(F)c(F)c(I)c(F)c1F.O=C(NCc1ccncc1)C(=O)NCc1ccncc1
• Title of publication: Crystal structure of the co-crystal N,N′-bis(4-pyridylmethyl)oxalamide and 2,3,5,6-tetrafluoro-1,4-di-iodobenzene (1/1), C14H14N4O2⋅C6F4I2
• 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: 1117 - 1119
• a: 5.0726 ± 0.0001 Å
• b: 10.9432 ± 0.0002 Å
• c: 19.809 ± 0.0003 Å
• α: 104.475 ± 0.002°
• β: 90.427 ± 0.002°
• γ: 92.908 ± 0.002°
• Cell volume: 1063.1 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.034
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No