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Information card for entry 1549057
Preview
Coordinates | 1549057.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C10 H16 Cl N O |
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Calculated formula | C10 H16 Cl N O |
SMILES | [C@@H]([C@@H](C)[NH2+]C)(c1ccccc1)O.[Cl-] |
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 | 7.2565 ± 0.0003 Å |
b | 6.1232 ± 0.0003 Å |
c | 12.557 ± 0.0006 Å |
α | 90° |
β | 102.256 ± 0.005° |
γ | 90° |
Cell volume | 545.23 ± 0.04 Å3 |
Cell temperature | 160 ± 0.1 K |
Ambient diffraction temperature | 160 ± 0.1 K |
Number of distinct elements | 5 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0338 |
Residual factor for significantly intense reflections | 0.0302 |
Weighted residual factors for significantly intense reflections | 0.0722 |
Weighted residual factors for all reflections included in the refinement | 0.0737 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
Diffraction radiation probe | x-ray |
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/1549057.html
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structural data.