Information card for entry 4031903

Structure parameters

• Formula: C16 H14 Br4 O4
• Calculated formula: C16 H14 Br4 O4
• SMILES: Brc1c(OCOC)c(c2c(OCOC)c(Br)cc(Br)c2)cc(Br)c1
• 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: 8.523 ± 0.0002 Å
• b: 10.0979 ± 0.0003 Å
• c: 12.3744 ± 0.0003 Å
• α: 67.425 ± 0.001°
• β: 86.163 ± 0.001°
• γ: 69.144 ± 0.001°
• Cell volume: 915.95 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0208
• Residual factor for significantly intense reflections: 0.0178
• Weighted residual factors for significantly intense reflections: 0.0433
• Weighted residual factors for all reflections included in the refinement: 0.0442
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No