Information card for entry 4502818

Structure parameters

• Common name: 1F
• Chemical name: 1,3,5-triethyl-2,4,6-tris(4-fluorophenoxy)methylbenzene
• Formula: C33 H33 F3 O3
• Calculated formula: C33 H33 F3 O3
• SMILES: O(Cc1c(c(c(c(c1CC)COc1ccc(F)cc1)CC)COc1ccc(F)cc1)CC)c1ccc(F)cc1
• 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: 10.757 ± 0.005 Å
• b: 18.021 ± 0.007 Å
• c: 14.908 ± 0.005 Å
• α: 90°
• β: 104.84 ± 0.04°
• γ: 90°
• Cell volume: 2794 ± 2 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: 0.4421
• Residual factor for significantly intense reflections: 0.0885
• Weighted residual factors for significantly intense reflections: 0.0683
• Weighted residual factors for all reflections included in the refinement: 0.1154
• Goodness-of-fit parameter for all reflections included in the refinement: 0.774
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No