Information card for entry 7245854

Structure parameters

• Formula: C37 H40 Br6 O4
• Calculated formula: C37 H40 Br6 O4
• SMILES: Brc1cc(OCc2c(c(c(c(c2CC)COc2cc(Br)c(Br)cc2)CC)COc2cc(Br)c(Br)cc2)CC)ccc1Br.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: 14.5959 ± 0.0015 Å
• b: 13.3943 ± 0.0012 Å
• c: 19.924 ± 0.003 Å
• α: 90°
• β: 100.189 ± 0.009°
• γ: 90°
• Cell volume: 3833.8 ± 0.8 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0489
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No