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Information card for entry 4031326
Preview
Coordinates | 4031326.cif |
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Original paper (by DOI) | HTML |
Formula | C27 H26 F2 N2 O2 |
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Calculated formula | C27 H26 F2 N2 O2 |
SMILES | C1N2c3c(CN1c1ccc(cc1C2)C)cc(cc3)c1c(cccc1C(=O)OC(CF)CF)C |
Title of publication | Unraveling the Role of Alkyl F on CH-π Interactions and Uncovering the Tipping Point for Fluorophobicity. |
Authors of publication | Ams, Mark R.; Fields, Michael; Grabnic, Timothy; Janesko, Benjamin G.; Zeller, Matthias; Sheridan, Rose; Shay, Amanda |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2015 |
Journal volume | 80 |
Journal issue | 15 |
Pages of publication | 7764 - 7769 |
a | 8.1742 ± 0.0011 Å |
b | 9.0503 ± 0.0012 Å |
c | 15.703 ± 0.002 Å |
α | 85.672 ± 0.006° |
β | 75.381 ± 0.006° |
γ | 74.812 ± 0.006° |
Cell volume | 1084.8 ± 0.3 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 1 |
Hermann-Mauguin space group symbol | P 1 |
Hall space group symbol | P 1 |
Residual factor for all reflections | 0.0662 |
Residual factor for significantly intense reflections | 0.0648 |
Weighted residual factors for significantly intense reflections | 0.1744 |
Weighted residual factors for all reflections included in the refinement | 0.1764 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.1 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
154679 (current) | 2015-09-06 | cif/ Updating files of 4031325, 4031326, 4031327, 4031328, 4031329 Original log message: Adding full bibliography for 4031325--4031329.cif. |
4031326.cif |
152616 | 2015-07-30 | cif/ Adding structures of 4031326 via cif-deposit CGI script. |
4031326.cif |
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Users of the data should acknowledge the original authors of the
structural data.