Information card for entry 1516084

Structure parameters

• Formula: C40 H54 O8
• Calculated formula: C40 H54 O8
• SMILES: CCOC(=O)c1c(O)c(Oc2ccc(cc2C(C)(C)C)C(C)(C)C)c(c(c1Oc1ccc(cc1C(C)(C)C)C(C)(C)C)O)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: 16.6322 ± 0.0011 Å
• b: 9.1956 ± 0.0006 Å
• c: 12.1051 ± 0.0006 Å
• α: 90°
• β: 98.357 ± 0.005°
• γ: 90°
• Cell volume: 1831.73 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0708
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1572
• Weighted residual factors for all reflections included in the refinement: 0.1708
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No