Information card for entry 4502822

Structure parameters

• Common name: 1F, p-xylene
• Chemical name: 1,3,5-triethyl-2,4,6-tris(4-fluorophenoxy)methylbenzene, p-xylene
• Formula: C49 H53 F3 O3
• Calculated formula: C41 H43 F3 O3
• SMILES: O(c1ccc(F)cc1)Cc1c(c(c(c(c1CC)COc1ccc(F)cc1)CC)COc1ccc(F)cc1)CC.c1(ccccc1C)C
• 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: 10.6739 ± 0.0016 Å
• b: 14.39 ± 0.002 Å
• c: 15.89 ± 0.002 Å
• α: 69.666 ± 0.014°
• β: 71.915 ± 0.013°
• γ: 77.992 ± 0.013°
• Cell volume: 2161.7 ± 0.6 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: 0.1667
• Residual factor for significantly intense reflections: 0.0988
• Weighted residual factors for significantly intense reflections: 0.2846
• Weighted residual factors for all reflections included in the refinement: 0.3474
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No