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Information card for entry 1546723
Preview
| Coordinates | 1546723.cif |
|---|---|
| Structure factors | 1546723.hkl |
| Original IUCr paper | HTML |
| Chemical name | 6-Amino-3,4-dimethyl-1,2,4-triazin-1-ium 2-anilinobenzoate‒3-amino-5,6-dimethyl-1,2,4-triazine (1/1) |
|---|---|
| Formula | C23 H27 N9 O2 |
| Calculated formula | C23 H27 N9 O2 |
| SMILES | [O-]C(=O)c1ccccc1Nc1ccccc1.n1[nH+]c(N)nc(c1C)C.n1nc(N)nc(c1C)C |
| Title of publication | 6-Amino-3,4-dimethyl-1,2,4-triazin-1-ium 2-anilinobenzoate‒3-amino-5,6-dimethyl-1,2,4-triazine (1/1) |
| Authors of publication | Sangeetha, Ramalingam; Balasubramani, Kasthuri; Thanigaimani, Kaliyaperumal; Razak, Ibrahim Abdul |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 6 |
| Pages of publication | x170829 |
| a | 7.5018 ± 0.0003 Å |
| b | 7.6661 ± 0.0003 Å |
| c | 21.4332 ± 0.0009 Å |
| α | 93.743 ± 0.001° |
| β | 94.776 ± 0.001° |
| γ | 106.197 ± 0.001° |
| Cell volume | 1174.52 ± 0.08 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0628 |
| Residual factor for significantly intense reflections | 0.0452 |
| Weighted residual factors for significantly intense reflections | 0.1222 |
| Weighted residual factors for all reflections included in the refinement | 0.1329 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 199319 (current) | 2017-07-25 | cif/ hkl/ Adding structures of 1546723 via cif-deposit CGI script. |
1546723.cif 1546723.hkl |
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Users of the data should acknowledge the original authors of the
structural data.