Information card for entry 7103398

Structure parameters

• Common name: Benzene-1,3,5-tricarboxylic acid tris(4-iodophenyl) ester chloroform solvate
• Chemical name: Benzene-1,3,5-tricarboxylic acid tris(4-iodophenyl) ester chloroform solvate
• Formula: C30 H18 Cl9 I3 O6
• Calculated formula: C30 H18 Cl9 I3 O6
• SMILES: Ic1ccc(OC(=O)c2cc(cc(c2)C(=O)Oc2ccc(I)cc2)C(=O)Oc2ccc(I)cc2)cc1.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.ClC(Cl)Cl
• Title of publication: Hexagonal crystalline inclusion complexes of 4-iodophenoxy trimesoate.
• Authors of publication: Pigge, F Christopher; Vangala, Venu R; Kapadia, Pradeep P; Swenson, Dale C; Rath, Nigam P
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 39
• Pages of publication: 4726 - 4728
• a: 16.3917 ± 0.0003 Å
• b: 16.3917 ± 0.0003 Å
• c: 24.8007 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5770.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 170
• Hermann-Mauguin space group symbol: P 65
• Hall space group symbol: P 65
• Residual factor for all reflections: 0.0618
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1551
• Weighted residual factors for all reflections included in the refinement: 0.1637
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No