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Information card for entry 7240822
Preview
Coordinates | 7240822.cif |
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Original paper (by DOI) | HTML |
Common name | dibutylammonium diphenylacetate |
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Formula | C22 H31 N O2 |
Calculated formula | C22 H31 N O2 |
SMILES | O=C([O-])C(c1ccccc1)c1ccccc1.[NH2+](CCCC)CCCC |
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 | 21.61 ± 0.003 Å |
b | 8.5291 ± 0.0011 Å |
c | 21.825 ± 0.003 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 4022.6 ± 0.9 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 29 |
Hermann-Mauguin space group symbol | P c a 21 |
Hall space group symbol | P 2c -2ac |
Residual factor for all reflections | 0.1038 |
Residual factor for significantly intense reflections | 0.0745 |
Weighted residual factors for significantly intense reflections | 0.1342 |
Weighted residual factors for all reflections included in the refinement | 0.1464 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
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. |
7240822.cif |
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Users of the data should acknowledge the original authors of the
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