Information card for entry 2225092

Structure parameters

• Chemical name: Dimethyl 5-amino-2,4,6-triiodoisophthalate
• Formula: C10 H8 I3 N O4
• Calculated formula: C10 H8 I3 N O4
• SMILES: COC(=O)c1c(I)c(C(=O)OC)c(c(c1I)N)I
• Title of publication: Dimethyl 5-amino-2,4,6-triiodoisophthalate
• Authors of publication: Zou, Pei; Luo, Shi-Neng; Xie, Min-Hao; Liu, Ya-Ling; Wu, Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o360
• a: 8.4423 ± 0.0017 Å
• b: 10.3545 ± 0.0019 Å
• c: 18.365 ± 0.003 Å
• α: 75.158 ± 0.005°
• β: 80.045 ± 0.005°
• γ: 89.728 ± 0.006°
• Cell volume: 1527.1 ± 0.5 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0431
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0637
• Weighted residual factors for all reflections included in the refinement: 0.0674
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes