Information card for entry 1516093

Structure parameters

• Formula: C40 H54 O12
• Calculated formula: C40 H54 O12
• 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: 5.9676 ± 0.0007 Å
• b: 9.4094 ± 0.0012 Å
• c: 17.2733 ± 0.0018 Å
• α: 89.735 ± 0.009°
• β: 85.714 ± 0.009°
• γ: 85.834 ± 0.01°
• Cell volume: 964.7 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0531
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No