Information card for entry 1556445

Structure parameters

• Formula: C16 H9 I N4 O5
• Calculated formula: C16 H9 I N4 O5
• SMILES: IC#Cc1cc(N(=O)=O)cc(N(=O)=O)c1.o1c(c2cncnc2)ccc1
• Title of publication: A Raman Spectroscopic and Computational Study of New Aromatic Pyrimidine-Based Halogen Bond Acceptors
• Authors of publication: Hardin, A.E.S.; Ellington, T.L.; Nguyen, S.T.; Rheingold, A.L.; Tschumper, G.S.; Watkins, D.L.; Hammer, N.I.
• Journal of publication: Inorganics
• Year of publication: 2019
• Journal volume: 7
• Pages of publication: 119
• a: 6.9398 ± 0.001 Å
• b: 16.126 ± 0.002 Å
• c: 18.517 ± 0.003 Å
• α: 79.34 ± 0.004°
• β: 80.01 ± 0.004°
• γ: 89.242 ± 0.004°
• Cell volume: 2005.2 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0672
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No