Information card for entry 4507195

Structure parameters

• Common name: 1H-PXL
• Chemical name: 2,4,6-Triethyl-1,3,5-trisphenoxymethylbenzene , p-xylene
• Formula: C41 H46 O3
• Calculated formula: C41 H46 O3
• SMILES: O(Cc1c(c(c(c(c1CC)COc1ccccc1)CC)COc1ccccc1)CC)c1ccccc1.c1cc(ccc1C)C
• Title of publication: Polymorphism through Desolvation of the Solvates of a van der Waals Host
• Authors of publication: Bhattacharya, Suman; Saha, Binoy K.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 2
• Pages of publication: 606
• a: 10.3727 ± 0.0005 Å
• b: 13.5083 ± 0.0005 Å
• c: 13.7846 ± 0.0006 Å
• α: 90.136 ± 0.003°
• β: 111.302 ± 0.004°
• γ: 105.89 ± 0.004°
• Cell volume: 1719.53 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.078
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1148
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No