Information card for entry 7245850

Structure parameters

• Formula: C33 H33 I3 O3
• Calculated formula: C33 H33 I3 O3
• 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: 9.1331 ± 0.0005 Å
• b: 12.2577 ± 0.0006 Å
• c: 14.8298 ± 0.0007 Å
• α: 87.379 ± 0.004°
• β: 80.456 ± 0.004°
• γ: 74.276 ± 0.004°
• Cell volume: 1575.96 ± 0.14 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: 0.0785
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.1087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No