Information card for entry 1519572

Structure parameters

• Formula: C13 H10 F4 I2 N2 O2 S
• Calculated formula: C13 H10 F4 I2 N2 O2 S
• SMILES: c1(c(c(c(c(c1F)F)I)F)F)I.C1(=S)N(C)C=CN1C(=O)OCC
• Title of publication: C13H10F4I2N2O2S
• Authors of publication: Bricklebank, Neil; Coles, Simon J.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2003
• Pages of publication: 900
• a: 21.0514 ± 0.0003 Å
• b: 7.0276 ± 0.0001 Å
• c: 24.2942 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3594.1 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0369
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0761
• Weighted residual factors for all reflections included in the refinement: 0.0785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No