Information card for entry 7050634

Structure parameters

• Formula: C6 H4 F4 I2 N2
• Calculated formula: C6 H4 F4 I2 N2
• SMILES: c1nccnc1.IC(C(F)(F)I)(F)F
• Title of publication: Fluorine-containing donor-acceptor complexes: crystallographic study of the interactions between electronegative atoms (N, O, S) and halogen atoms (I, Br)
• Authors of publication: Chu, Qianli; Wang, Zheming; Huang, Qichen; Yan, Chunhua; Zhu, Shizheng
• Journal of publication: New Journal of Chemistry
• Year of publication: 2003
• Journal volume: 27
• Journal issue: 10
• Pages of publication: 1522
• a: 6.2536 ± 0.0005 Å
• b: 6.4403 ± 0.0007 Å
• c: 7.5067 ± 0.0007 Å
• α: 106.843 ± 0.005°
• β: 107.535 ± 0.006°
• γ: 93.925 ± 0.006°
• Cell volume: 271.87 ± 0.05 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 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: 0.0332
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0856
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No