Information card for entry 7247314

Structure parameters

• Chemical name: 1,3,5-tris(4-chloro-phenoxymethyl)mesitylene
• Formula: C30 H27 Cl3 O3
• Calculated formula: C30 H27 Cl3 O3
• SMILES: Clc1ccc(OCc2c(C)c(COc3ccc(Cl)cc3)c(C)c(COc3ccc(Cl)cc3)c2C)cc1
• Title of publication: C–H hydrogen bond and halogen bond directed self-assembly of ethereal podands and C–X⋯F−/HF2− halogen bonding in solution
• Authors of publication: Dutta, Dipjyoti; Gogoi, Anamika; Dutta, Rupjyoti; Harmalkar, Sarvesh S.; Lama, Prem; Dey, Sandeep Kumar
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 40
• Pages of publication: 5650 - 5659
• a: 9.4393 ± 0.001 Å
• b: 11.7938 ± 0.0012 Å
• c: 12.8424 ± 0.0012 Å
• α: 75.714 ± 0.003°
• β: 89.665 ± 0.003°
• γ: 77.614 ± 0.003°
• Cell volume: 1351.5 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1039
• Residual factor for significantly intense reflections: 0.0731
• Weighted residual factors for significantly intense reflections: 0.159
• Weighted residual factors for all reflections included in the refinement: 0.1749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No