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Information card for entry 1548797
Preview
| Coordinates | 1548797.cif |
|---|---|
| Structure factors | 1548797.hkl |
| Original IUCr paper | HTML |
| Chemical name | bis-(4-Methylanilinium trichloroacetate) |
|---|---|
| Formula | C9 H10 Cl3 N O2 |
| Calculated formula | C9 H10 Cl3 N O2 |
| SMILES | c1(ccc(cc1)[NH3+])C.C(C(=O)[O-])(Cl)(Cl)Cl |
| Title of publication | 4-Methylanilinium trichloroacetate |
| Authors of publication | Suresh, S.; Pandi, P.; Kumar, R. Mohan; Chakkaravarthi, G. |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 12 |
| Pages of publication | x171767 |
| a | 6.7395 ± 0.0002 Å |
| b | 11.3491 ± 0.0003 Å |
| c | 16.1078 ± 0.0005 Å |
| α | 75.681 ± 0.002° |
| β | 88.031 ± 0.002° |
| γ | 86.856 ± 0.002° |
| Cell volume | 1191.69 ± 0.06 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0675 |
| Residual factor for significantly intense reflections | 0.0513 |
| Weighted residual factors for significantly intense reflections | 0.1181 |
| Weighted residual factors for all reflections included in the refinement | 0.1284 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 205742 (current) | 2018-01-26 | cif/ hkl/ Adding structures of 1548797 via cif-deposit CGI script. |
1548797.cif 1548797.hkl |
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Users of the data should acknowledge the original authors of the
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