Information card for entry 7108661

Structure parameters

• Formula: C19 H33 I3 N2 O8 S4
• Calculated formula: C19 H33 I3 N2 O8 S4
• SMILES: Ic1c(c(I)c(c(I)c1C(=O)O)NC(=O)C)NC(=O)C.S(=O)(C)C.S(=O)(C)C.S(=O)(C)C.S(=O)(C)C
• Title of publication: Overcoming the solvation shell during the crystallisation of diatrizoic acid from dimethylsulfoxide
• Authors of publication: Fucke, Katharina; Howard, Judith; Steed, Jonathan
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2012
• Journal volume: 48
• Journal issue: 99
• Pages of publication: 12065 - 12067
• a: 20.5386 ± 0.0005 Å
• b: 9.6418 ± 0.0002 Å
• c: 16.3885 ± 0.0004 Å
• α: 90°
• β: 96.764 ± 0.001°
• γ: 90°
• Cell volume: 3222.81 ± 0.13 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0438
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0833
• Weighted residual factors for all reflections included in the refinement: 0.0885
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Duplicate of: 7108384
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No