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Information card for entry 7240819
Preview
Coordinates | 7240819.cif |
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Original paper (by DOI) | HTML |
Common name | dicyclohexylammonium phenylacetate |
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Formula | C20 H31 N O2 |
Calculated formula | C20 H31 N O2 |
SMILES | O=C([O-])Cc1ccccc1.[NH2+](C1CCCCC1)C1CCCCC1 |
Title of publication | Ring stacking and laddering in ammonium carboxylate salts: extension to secondary ammonium salts |
Authors of publication | Odendal, James A.; Bruce, Jocelyn C.; Koch, Klaus R.; Haynes, Delia A. |
Journal of publication | CrystEngComm |
Year of publication | 2020 |
a | 5.5919 ± 0.001 Å |
b | 10.782 ± 0.002 Å |
c | 15.271 ± 0.003 Å |
α | 93.444 ± 0.003° |
β | 93.522 ± 0.003° |
γ | 94.507 ± 0.003° |
Cell volume | 914.2 ± 0.3 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0534 |
Residual factor for significantly intense reflections | 0.0432 |
Weighted residual factors for significantly intense reflections | 0.1076 |
Weighted residual factors for all reflections included in the refinement | 0.1166 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
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253705 (current) | 2020-07-04 | cif/ Adding structures of 7240818, 7240819, 7240820, 7240821, 7240822, 7240823, 7240824 via cif-deposit CGI script. |
7240819.cif |
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Users of the data should acknowledge the original authors of the
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