Information card for entry 7050633

Structure parameters

• Formula: C18 H14 F4 I2 N2 S2
• Calculated formula: C18 H14 F4 I2 N2 S2
• SMILES: IC(C(I)(F)F)(F)F.n1c2c(sc1C)cccc2.n1c2c(sc1C)cccc2
• 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: 6.916 ± 0.0005 Å
• b: 7.7021 ± 0.0005 Å
• c: 10.6364 ± 0.0007 Å
• α: 80.528 ± 0.004°
• β: 78.781 ± 0.004°
• γ: 85.991 ± 0.004°
• Cell volume: 547.75 ± 0.07 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0444
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections included in the refinement: 0.0819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No