Information card for entry 4031902

Structure parameters

• Formula: C16 H16 I2 O4
• Calculated formula: C16 H16 I2 O4
• SMILES: Ic1c(OCOC)c(c2c(OCOC)c(I)ccc2)ccc1
• Title of publication: Antenna Biphenols: Development of Extended Wavelength Chiroptical Reporters.
• Authors of publication: Bentley, Keith W.; Joyce, Leo A.; Sherer, Edward C.; Sheng, Huaming; Wolf, Christian; Welch, Christopher J.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 3
• Pages of publication: 1185 - 1191
• a: 15.0063 ± 0.0014 Å
• b: 18.8148 ± 0.0017 Å
• c: 19.7847 ± 0.0017 Å
• α: 81.121 ± 0.004°
• β: 75.859 ± 0.004°
• γ: 71.583 ± 0.004°
• Cell volume: 5121.2 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0749
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1521
• Weighted residual factors for all reflections included in the refinement: 0.162
• Goodness-of-fit parameter for all reflections included in the refinement: 0.913
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No