Information card for entry 2229589

Structure parameters

• Chemical name: 5-Amino-2,4,6-triiodoisophthalic acid‒4,4'-bipyridine <i>N</i>,<i>N</i>'-dioxide‒water (1/1/1)
• Formula: C18 H14 I3 N3 O7
• Calculated formula: C18 H14 I3 N3 O7
• SMILES: Ic1c(C(=O)O)c(I)c(N)c(I)c1C(=O)O.O=n1ccc(cc1)c1ccn(=O)cc1.O
• Title of publication: 5-Amino-2,4,6-triiodoisophthalic acid‒4,4'-bipyridine <i>N</i>,<i>N</i>'-dioxide‒water (1/1/1)
• Authors of publication: Zhang, Kou-Lin; Zhang, Jin-Bo; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: o793
• a: 7.5 ± 0.0002 Å
• b: 17.0808 ± 0.0004 Å
• c: 16.523 ± 0.003 Å
• α: 90°
• β: 94.349 ± 0.002°
• γ: 90°
• Cell volume: 2110.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0355
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0631
• Weighted residual factors for all reflections included in the refinement: 0.0682
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes