Information card for entry 4031904

Structure parameters

• Formula: C32 H26 O4
• Calculated formula: C32 H26 O4
• SMILES: O(c1c(c2c(OCOC)c(C#Cc3ccccc3)ccc2)cccc1C#Cc1ccccc1)COC
• 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: 13.0893 ± 0.0003 Å
• b: 11.2066 ± 0.0003 Å
• c: 17.8513 ± 0.0004 Å
• α: 90°
• β: 107.849 ± 0.001°
• γ: 90°
• Cell volume: 2492.51 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0567
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No