Information card for entry 7245852

Structure parameters

• Formula: C37 H43 Br3 O4
• Calculated formula: C37 H43 Br3 O4
• SMILES: Brc1ccc(OCc2c(c(c(c(c2CC)COc2ccc(Br)cc2)CC)COc2ccc(Br)cc2)CC)cc1.O(CC)CC
• Title of publication: Supramolecular patterns in the crystal structures of 1,3,5-trisubstituted 2,4,6-triethylbenzenes bearing halogenophenoxy groups
• Authors of publication: Ebersbach, Ben; Seichter, Wilhelm; Schwarzer, Anke; Mazik, Monika
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 1
• Pages of publication: 137 - 153
• a: 9.543 ± 0.003 Å
• b: 13.487 ± 0.004 Å
• c: 14.872 ± 0.003 Å
• α: 112.213 ± 0.019°
• β: 93.826 ± 0.019°
• γ: 90.32 ± 0.02°
• Cell volume: 1767.1 ± 0.9 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0703
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No