Information card for entry 7103397

Structure parameters

• Common name: Benzene-1,3,5-tricarboxylic acid tris-(4-iodo-phenyl) ester
• Chemical name: Benzene-1,3,5-tricarboxylic acid tris-(4-iodo-phenyl) ester
• Formula: C27 H15 I3 O6
• Calculated formula: C27 H15 I3 O6
• SMILES: Ic1ccc(OC(=O)c2cc(C(=O)Oc3ccc(I)cc3)cc(c2)C(=O)Oc2ccc(I)cc2)cc1
• 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: 29.911 ± 0.003 Å
• b: 5.6474 ± 0.0006 Å
• c: 31.534 ± 0.004 Å
• α: 90°
• β: 103.112 ± 0.005°
• γ: 90°
• Cell volume: 5187.8 ± 1 ų
• Cell temperature: 210 ± 2 K
• Ambient diffraction temperature: 210 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0747
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0644
• Weighted residual factors for all reflections included in the refinement: 0.0761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No