Information card for entry 4502794

Structure parameters

• Common name: 1I, DCE
• Chemical name: 1,3,5-triethyl-2,4,6-tris(4-iodophenoxy)methylbenzenes, 1,2-dichloroethane
• Formula: C35 H37 Cl2 I3 O3
• Calculated formula: C35 H37 Cl2 I3 O3
• SMILES: Ic1ccc(OCc2c(c(c(CC)c(COc3ccc(I)cc3)c2CC)COc2ccc(I)cc2)CC)cc1.ClCCCl
• Title of publication: Isostructurality in the Guest Free Forms and in the Clathrates of 1,3,5-Triethyl-2,4,6-tris(4-halophenoxy)methylbenzenes
• Authors of publication: Bhattacharya, Suman; Saha, Binoy K.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 1
• Pages of publication: 169
• a: 10.2164 ± 0.0012 Å
• b: 13.0464 ± 0.0013 Å
• c: 15.0017 ± 0.0014 Å
• α: 108.594 ± 0.009°
• β: 99.23 ± 0.009°
• γ: 91.576 ± 0.009°
• Cell volume: 1864 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1266
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.1732
• Weighted residual factors for all reflections included in the refinement: 0.1929
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No