Information card for entry 2224736

Structure parameters

• Chemical name: Diethyl 5-amino-2,4,6-triiodoisophthalate
• Formula: C12 H12 I3 N O4
• Calculated formula: C12 H12 I3 N O4
• SMILES: CCOC(=O)c1c(I)c(C(=O)OCC)c(c(c1I)N)I
• Title of publication: Diethyl 5-amino-2,4,6-triiodoisophthalate
• Authors of publication: Wu, Jun; Xie, Min-Hao; Zou, Pei; Liu, Ya-Ling; He, Yong-Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 1
• Pages of publication: o10 - o11
• a: 9.741 ± 0.0008 Å
• b: 9.687 ± 0.0007 Å
• c: 37.729 ± 0.0015 Å
• α: 90°
• β: 94.43 ± 0.003°
• γ: 90°
• Cell volume: 3549.5 ± 0.4 ų
• Cell temperature: 296 ± 1 K
• Ambient diffraction temperature: 296 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0928
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.146
• Weighted residual factors for all reflections included in the refinement: 0.1623
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes