Information card for entry 7108660

Structure parameters

• Formula: C15 H21 I3 N2 O6 S2
• Calculated formula: C15 H21 I3 N2 O6 S2
• SMILES: Ic1c(c(I)c(c(I)c1NC(=O)C)C(=O)O)NC(=O)C.S(C)(C)=O.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: 15.845 ± 0.002 Å
• b: 9.1061 ± 0.0013 Å
• c: 32.832 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4737.2 ± 1.1 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• 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: 0.1695
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1369
• Goodness-of-fit parameter for all reflections included in the refinement: 0.855
• 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: 7108383
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No