Information card for entry 4023205

Structure parameters

• Common name: 9-(C6F5CH2)-1-(MOM)-4-(4-IC6H4CO2)triptycene
• Formula: C37 H24 Cl2 F5 I O4
• Calculated formula: C37 H24 Cl2 F5 I O4
• SMILES: O=C(c1ccc(cc1)I)Oc1c2C3c4ccccc4C(Cc4c(F)c(F)c(F)c(F)c4F)(c2c(OCOC)cc1)c1c3cccc1.ClCCl
• Title of publication: Quantitative Study of Interactions between Oxygen Lone Pair and Aromatic Rings: Substituent Effect and the Importance of Closeness of Contact
• Authors of publication: Benjamin W. Gung; Yan Zou; Zhigang Xu; Jay C. Amicangelo; Daniel G. Irwin; Shengqian Ma; Hong-Cai Zhou
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2008
• Journal volume: 73
• Pages of publication: 689 - 693
• a: 12.9 ± 0.02 Å
• b: 13.45 ± 0.03 Å
• c: 18.47 ± 0.03 Å
• α: 90°
• β: 101.69 ± 0.06°
• γ: 90°
• Cell volume: 3139 ± 10 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1326
• Residual factor for significantly intense reflections: 0.0966
• Weighted residual factors for significantly intense reflections: 0.2677
• Weighted residual factors for all reflections included in the refinement: 0.3468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.337
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No