Information card for entry 4502814

Structure parameters

• Common name: 1Cl.o-xylene
• Chemical name: 1,3,5-triethyl-2,4,6-tris(4-chlorophenoxy)methylbenzene, o-xylene
• Formula: C49 H53 Cl3 O3
• Calculated formula: C41 H43 Cl3 O3
• SMILES: Clc1ccc(OCc2c(c(c(c(c2CC)COc2ccc(Cl)cc2)CC)COc2ccc(Cl)cc2)CC)cc1.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: 10.8048 ± 0.0007 Å
• b: 14.5554 ± 0.0009 Å
• c: 16.1308 ± 0.0011 Å
• α: 103.806 ± 0.006°
• β: 108.989 ± 0.006°
• γ: 99.514 ± 0.006°
• Cell volume: 2246.5 ± 0.3 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: 0.1371
• Residual factor for significantly intense reflections: 0.0896
• Weighted residual factors for significantly intense reflections: 0.2598
• Weighted residual factors for all reflections included in the refinement: 0.3008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No