Information card for entry 7112541

Structure parameters

• Formula: C13 H30 I3 N2 Na2 O13.5
• Calculated formula: C13 H30 I3 N2 Na2 O13.5
• SMILES: C(=O)(c1c(I)c(NC(=O)C)c(I)c(c1I)/N=C(/C)[O-])[O-].O.[Na+].O.O.O.[Na+].O.O.C(C)O.O.O
• Title of publication: A new water···Na+ coordination motif in an unexpected diatrizoic acid disodium salt crystal form.
• Authors of publication: Fucke, Katharina; Peach, Michael J. G.; Howard, Judith A. K.; Steed, Jonathan W.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2012
• Journal volume: 48
• Journal issue: 79
• Pages of publication: 9822 - 9824
• a: 30.2764 ± 0.0012 Å
• b: 30.2764 ± 0.0012 Å
• c: 12.3234 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11296.4 ± 0.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120.15 K
• Number of distinct elements: 6
• Space group number: 82
• Hermann-Mauguin space group symbol: I -4
• Hall space group symbol: I -4
• Residual factor for all reflections: 0.047673
• Residual factor for significantly intense reflections: 0.035276
• Weighted residual factors for all reflections included in the refinement: 0.072571
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No