Information card for entry 1516092

Structure parameters

• Formula: C12 H12 Br2 O6
• Calculated formula: C12 H12 Br2 O6
• SMILES: CCOC(=O)c1c(Br)c(O)c(c(c1O)Br)C(=O)OCC
• 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: 9.6055 ± 0.0004 Å
• b: 7.7143 ± 0.0003 Å
• c: 18.8681 ± 0.0008 Å
• α: 90°
• β: 93.576 ± 0.004°
• γ: 90°
• Cell volume: 1395.4 ± 0.1 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: 0.0631
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.104
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No