Information card for entry 4502786

Structure parameters

• Common name: 1I, toluene
• Chemical name: 1,3,5-triethyl-2,4,6-tris(4-iodophenoxy)methylbenzenes, toluene
• Formula: C40 H41 I3 O3
• Calculated formula: C40 H41 I3 O3
• 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: 10.098 ± 0.003 Å
• b: 13.403 ± 0.004 Å
• c: 15.596 ± 0.005 Å
• α: 67.61 ± 0.03°
• β: 83.62 ± 0.03°
• γ: 89.43 ± 0.02°
• Cell volume: 1938.4 ± 1.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1343
• Residual factor for significantly intense reflections: 0.0752
• Weighted residual factors for significantly intense reflections: 0.2027
• Weighted residual factors for all reflections included in the refinement: 0.2334
• Goodness-of-fit parameter for all reflections included in the refinement: 0.904
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No