Information card for entry 4502793

Structure parameters

• Common name: 1I, DBE
• Chemical name: 1,3,5-triethyl-2,4,6-tris(4-iodophenoxy)methylbenzene, 1,2-dibromoethane
• Formula: C35 H37 Br2 I3 O3
• Calculated formula: C35 H37 Br2 I3 O3
• SMILES: Ic1ccc(OCc2c(c(COc3ccc(I)cc3)c(c(COc3ccc(I)cc3)c2CC)CC)CC)cc1.BrCCBr
• 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: 10.2538 ± 0.0016 Å
• b: 13.144 ± 0.003 Å
• c: 15.119 ± 0.004 Å
• α: 108.44 ± 0.02°
• β: 99.035 ± 0.017°
• γ: 91.334 ± 0.015°
• Cell volume: 1903.3 ± 0.8 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: 0.2441
• Residual factor for significantly intense reflections: 0.0817
• Weighted residual factors for significantly intense reflections: 0.194
• Weighted residual factors for all reflections included in the refinement: 0.2511
• Goodness-of-fit parameter for all reflections included in the refinement: 0.828
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No