Information card for entry 7108659

Structure parameters

• Formula: C13 H15 I3 N2 O5 S
• Calculated formula: C13 H8.01 I3 N2 O5 S
• 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: 19.3415 ± 0.0005 Å
• b: 12.5777 ± 0.0004 Å
• c: 8.9696 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2182.05 ± 0.1 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0494
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1113
• Weighted residual factors for all reflections included in the refinement: 0.1176
• 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~
• Duplicate of: 7108382
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No