Information card for entry 7053916

Structure parameters

• Common name: Cl-gf, 190 K
• Chemical name: 2,4,6-triethyl-1,3,5-tris(4-chlorophenoxy)methylbenzene
• Formula: C33 H33 Cl3 O3
• Calculated formula: C33 H33 Cl3 O3
• SMILES: Clc1ccc(OCc2c(c(COc3ccc(Cl)cc3)c(c(COc3ccc(Cl)cc3)c2CC)CC)CC)cc1
• 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: 19.0913 ± 0.0008 Å
• b: 13.3962 ± 0.0005 Å
• c: 24.8034 ± 0.0011 Å
• α: 90°
• β: 110.348 ± 0.005°
• γ: 90°
• Cell volume: 5947.6 ± 0.5 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0929
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1301
• Weighted residual factors for all reflections included in the refinement: 0.1508
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No