Information card for entry 7245853

Structure parameters

• Formula: C33 H27 Br9 O3
• Calculated formula: C33 H27 Br9 O3
• SMILES: Brc1cc(OCc2c(c(c(c(c2CC)COc2cc(Br)c(Br)c(Br)c2)CC)COc2cc(Br)c(Br)c(Br)c2)CC)cc(Br)c1Br
• 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: 26.4658 ± 0.0018 Å
• b: 10.9463 ± 0.0005 Å
• c: 27.261 ± 0.002 Å
• α: 90°
• β: 100.532 ± 0.006°
• γ: 90°
• Cell volume: 7764.5 ± 0.9 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0591
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.105
• Weighted residual factors for all reflections included in the refinement: 0.1149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No