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Information card for entry 1516091
Preview
Coordinates | 1516091.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C40 H52 O8 |
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Calculated formula | C40 H52 O8 |
SMILES | CCOC(=O)C1=C(Oc2ccc(cc2C(C)(C)C)C(C)(C)C)C(=O)C(=C(C1=O)Oc1ccc(cc1C(C)(C)C)C(C)(C)C)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 | 5.7869 ± 0.0005 Å |
b | 9.9739 ± 0.0007 Å |
c | 16.9218 ± 0.0014 Å |
α | 87.166 ± 0.006° |
β | 81.47 ± 0.007° |
γ | 78.248 ± 0.007° |
Cell volume | 945.45 ± 0.13 Å3 |
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 | 0.0555 |
Residual factor for significantly intense reflections | 0.0464 |
Weighted residual factors for significantly intense reflections | 0.1114 |
Weighted residual factors for all reflections included in the refinement | 0.1177 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1516091.html
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Users of the data should acknowledge the original authors of the
structural data.