Information card for entry 7245855

Structure parameters

• Formula: C33 H27 Br9 O3
• Calculated formula: C33 H27 Br9 O3
• SMILES: Brc1c(OCc2c(c(c(c(c2CC)COc2c(Br)cc(Br)cc2Br)CC)COc2c(Br)cc(Br)cc2Br)CC)c(Br)cc(Br)c1
• 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: 17.7349 ± 0.0011 Å
• b: 23.194 ± 0.003 Å
• c: 8.796 ± 0.004 Å
• α: 90°
• β: 97.162 ± 0.014°
• γ: 90°
• Cell volume: 3589.9 ± 1.7 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0531
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.056
• Weighted residual factors for all reflections included in the refinement: 0.0621
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No