Information card for entry 4117875

Structure parameters

• Formula: C29 H15 Cl3 O2 S2
• Calculated formula: C29 H15 Cl3 O2 S2
• SMILES: C123c4ccccc4C4(c5ccccc15)Oc1c(c5ccc(c6c(O2)ccs6)c3c45)scc1.C(Cl)(Cl)Cl
• Title of publication: Polycyclic Aromatic Triptycenes: Oxygen Substitution Cyclization Strategies
• Authors of publication: Brett VanVeller; Derek J. Schipper; Timothy M. Swager
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 7282 - 7285
• a: 8.3486 ± 0.0007 Å
• b: 13.2981 ± 0.0011 Å
• c: 21.5227 ± 0.0017 Å
• α: 90°
• β: 95.245 ± 0.002°
• γ: 90°
• Cell volume: 2379.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0335
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.0781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No