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Information card for entry 1516768
Preview
Coordinates | 1516768.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C40 H32 Cl F12 N5 S4 |
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Calculated formula | C40 H32 Cl F12 N5 S4 |
SMILES | [Cl-].S=C1C(=S)C(=C1Nc1ccc(cc1)C(F)(F)F)Nc1ccc(cc1)C(F)(F)F.S=C1C(=S)C(=C1Nc1ccc(cc1)C(F)(F)F)Nc1ccc(cc1)C(F)(F)F.[N+](C)(C)(C)C |
Title of publication | Thiosquaramides: pH switchable anion transporters |
Authors of publication | Busschaert, Nathalie; Elmes, Robert B. P.; Czech, Dawid D.; Wu, Xin; Kirby, Isabelle L.; Peck, Evan M.; Hendzel, Kevin D.; Shaw, Scott K.; Chan, Bun; Smith, Bradley D.; Jolliffe, Katrina A.; Gale, Philip A. |
Journal of publication | Chemical Science |
Year of publication | 2014 |
Journal volume | 5 |
Journal issue | 9 |
Pages of publication | 3617 |
a | 8.0301 ± 0.0005 Å |
b | 16.9861 ± 0.0011 Å |
c | 17.595 ± 0.0011 Å |
α | 64.243 ± 0.004° |
β | 80.825 ± 0.006° |
γ | 77.765 ± 0.005° |
Cell volume | 2106.2 ± 0.2 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1221 |
Residual factor for significantly intense reflections | 0.0683 |
Weighted residual factors for significantly intense reflections | 0.1492 |
Weighted residual factors for all reflections included in the refinement | 0.1769 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
Diffraction radiation wavelength | 0.71075 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1516768.html
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Users of the data should acknowledge the original authors of the
structural data.