Information card for entry 4028537

Structure parameters

• Formula: C16 H14 I2 O2
• Calculated formula: C16 H14 I2 O2
• SMILES: Ic1cccc2O[C@@H](C)[C@@H](Oc3c(c12)c(I)ccc3)C
• Title of publication: Enantiomeric Recognition of Amino Acid Salts by Macrocyclic Crown Ethers Derived from Enantiomerically Pure 1,8,9,16-Tetrahydroxytetraphenylenes
• Authors of publication: Chao Cheng; Zongwei Cai; Xiao-Shui Peng; Henry N. C. Wong
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 8562 - 8573
• a: 7.2906 ± 0.0005 Å
• b: 13.4966 ± 0.0008 Å
• c: 16.3088 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1604.76 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.026
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0612
• Weighted residual factors for all reflections included in the refinement: 0.0617
• Goodness-of-fit parameter for all reflections included in the refinement: 1.307
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No