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Information card for entry 1549043
Preview
Coordinates | 1549043.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C31 H35 B N2 O |
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Calculated formula | C31 H35 B N2 O |
SMILES | N#CC[C@@H](O)C[N+](C)(C)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1 |
Title of publication | A high throughput screening method for the nano-crystallization of salts of organic cations. |
Authors of publication | Nievergelt, Philipp P.; Babor, Martin; Čejka, Jan; Spingler, Bernhard |
Journal of publication | Chemical science |
Year of publication | 2018 |
Journal volume | 9 |
Journal issue | 15 |
Pages of publication | 3716 - 3722 |
a | 9.49835 ± 0.00014 Å |
b | 11.89113 ± 0.00017 Å |
c | 22.8675 ± 0.0003 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2582.8 ± 0.06 Å3 |
Cell temperature | 160 K |
Ambient diffraction temperature | 160 K |
Number of distinct elements | 5 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0281 |
Residual factor for significantly intense reflections | 0.0272 |
Weighted residual factors for all reflections | 0.0713 |
Weighted residual factors for significantly intense reflections | 0.0703 |
Weighted residual factors for all reflections included in the refinement | 0.0713 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.992 |
Diffraction radiation wavelength | 1.5418 Å |
Diffraction radiation type | CuKα |
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/1549043.html
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Users of the data should acknowledge the original authors of the
structural data.