Information card for entry 1516087

Structure parameters

• Formula: C6 H5 Br O3
• Calculated formula: C6 H5 Br O3
• Title of publication: Large Stokes shift fluorescent dyes based on a highly substituted terephthalic acid core.
• Authors of publication: Benniston, Andrew C.; Winstanley, Thomas P. L.; Lemmetyinen, Helge; Tkachenko, Nikolai V.; Harrington, Ross W.; Wills, Corinne
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 6
• Pages of publication: 1374 - 1377
• a: 10.3165 ± 0.0005 Å
• b: 4.9709 ± 0.0002 Å
• c: 14.1637 ± 0.0006 Å
• α: 90°
• β: 101.925 ± 0.004°
• γ: 90°
• Cell volume: 710.67 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0457
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1121
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No