Information card for entry 1516088

Structure parameters

• Formula: C36 H42 O6
• Calculated formula: C36 H42 O6
• SMILES: Oc1c2Oc3c(C(=O)c2c(c2c1C(=O)c1c(O2)c(cc(c1)C(C)(C)C)C(C)(C)C)O)cc(cc3C(C)(C)C)C(C)(C)C
• 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: 29.11 ± 0.002 Å
• b: 9.5418 ± 0.001 Å
• c: 22.962 ± 0.002 Å
• α: 90°
• β: 103.062 ± 0.009°
• γ: 90°
• Cell volume: 6212.9 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0929
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No