Information card for entry 7201809

Structure parameters

• Formula: C20 H15 Cl2 I3 O
• Calculated formula: C20 H15 Cl2 I3 O
• SMILES: C(c1ccc(I)cc1)(O)(c1ccc(cc1)I)c1ccc(I)cc1.C(Cl)Cl
• Title of publication: OH‒π and halogen‒π interactions as driving forces in the crystal organisations of tri-bromo and tri-iodo trityl alcohols
• Authors of publication: Schollmeyer, Dieter; Shishkin, Oleg V.; Rühl, Thomas; Vysotsky, Myroslav O.
• Journal of publication: CrystEngComm
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 6
• Pages of publication: 715
• a: 12.2182 ± 0.0004 Å
• b: 20.479 ± 0.0005 Å
• c: 8.5939 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2150.34 ± 0.1 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 39
• Hermann-Mauguin space group symbol: A b m 2
• Hall space group symbol: A 2 -2b
• Residual factor for all reflections: 0.0282
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0756
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No