Information card for entry 4502788

Structure parameters

• Common name: 1I, picoline
• Chemical name: 1,3,5-triethyl-2,4,6-tris(4-iodophenoxy)methylbenzene, picoline
• Formula: C39 H39 I3 O3
• Calculated formula: C39 H40 I3 N 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: 13.3699 ± 0.0007 Å
• b: 9.8382 ± 0.0006 Å
• c: 28.8159 ± 0.0018 Å
• α: 90°
• β: 90.815 ± 0.006°
• γ: 90°
• Cell volume: 3789.9 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0855
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No