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Information card for entry 1503038
Preview
Coordinates | 1503038.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C72 H64 Cl8 O6 S8 |
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Calculated formula | C68 H56 O6 S8 |
SMILES | S1C(SC2=C1SCCOCCOCCOCCS2)=C1c2ccc(cc2C(c2c1cc(cc2)C#Cc1c2ccccc2cc2ccccc12)=C1SC2=C(S1)SCCOCCOCCOCCS2)C#Cc1c2ccccc2cc2ccccc12 |
Title of publication | Biscrown-annulated TTFAQ-dianthracene hybrid: synthesis, structure, and metal ion sensing. |
Authors of publication | Shao, Min; Dongare, Prateek; Dawe, Louise N.; Thompson, David W.; Zhao, Yuming |
Journal of publication | Organic letters |
Year of publication | 2010 |
Journal volume | 12 |
Journal issue | 13 |
Pages of publication | 3050 - 3053 |
a | 11.535 ± 0.004 Å |
b | 15.772 ± 0.005 Å |
c | 20.813 ± 0.007 Å |
α | 81.708 ± 0.012° |
β | 89.14 ± 0.02° |
γ | 85.925 ± 0.019° |
Cell volume | 3737 ± 2 Å3 |
Cell temperature | 153 ± 2 K |
Ambient diffraction temperature | 153 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1112 |
Residual factor for significantly intense reflections | 0.0959 |
Weighted residual factors for significantly intense reflections | 0.2788 |
Weighted residual factors for all reflections included in the refinement | 0.3022 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.093 |
Diffraction radiation wavelength | 0.71075 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/1503038.html
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Users of the data should acknowledge the original authors of the
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