Information card for entry 7053935

Structure parameters

• Common name: Cl-ea, 226 K
• Chemical name: 2,4,6-triethyl-1,3,5-tris(4-chlorophenoxy)methylbenzene, ethyl acetate
• Formula: C37 H41 Cl3 O5
• Calculated formula: C33 H33 Cl3 O3
• Title of publication: The effect of temperature on interhalogen interactions in a series of isostructural organic systems
• Authors of publication: Saraswatula, Viswanadha G.; Saha, Binoy K.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2014
• Journal volume: 38
• Journal issue: 3
• Pages of publication: 897
• a: 9.6879 ± 0.0005 Å
• b: 13.428 ± 0.0008 Å
• c: 14.6215 ± 0.0011 Å
• α: 111.346 ± 0.006°
• β: 92.071 ± 0.005°
• γ: 90.031 ± 0.005°
• Cell volume: 1770.3 ± 0.2 ų
• Cell temperature: 226 ± 2 K
• Ambient diffraction temperature: 226 ± 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: 0.1476
• Residual factor for significantly intense reflections: 0.1069
• Weighted residual factors for significantly intense reflections: 0.3096
• Weighted residual factors for all reflections included in the refinement: 0.3326
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No