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Information card for entry 1544292
Preview
| Coordinates | 1544292.cif |
|---|---|
| Structure factors | 1544292.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Ammonium hydrogen bis[4-(2-phenyl-2<i>H</i>-tetrazol-5-yl)benzoate] |
|---|---|
| Formula | C28 H23 N9 O4 |
| Calculated formula | C28 H23 N9 O4 |
| SMILES | c1(ccc(cc1)C(=O)O)c1nn(c2ccccc2)nn1.[NH4+].c1(ccccc1)n1nc(c2ccc(cc2)C(=O)[O-])nn1 |
| Title of publication | Ammonium hydrogen bis[4-(2-phenyl-2<i>H</i>-tetrazol-5-yl)benzoate] |
| Authors of publication | Janzen, Daron E.; Lange, Kayla A.; Wollack, James W. |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 10 |
| Pages of publication | x161570 |
| a | 12.35 ± 0.003 Å |
| b | 4.8107 ± 0.0013 Å |
| c | 42.812 ± 0.011 Å |
| α | 90° |
| β | 97.569 ± 0.009° |
| γ | 90° |
| Cell volume | 2521.4 ± 1.1 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.0757 |
| Residual factor for significantly intense reflections | 0.0596 |
| Weighted residual factors for significantly intense reflections | 0.1232 |
| Weighted residual factors for all reflections included in the refinement | 0.1283 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.185 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1544292.cif 1544292.hkl |
| 187348 | 2016-10-15 | cif/ hkl/ Adding structures of 1544292 via cif-deposit CGI script. |
1544292.cif 1544292.hkl |
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Users of the data should acknowledge the original authors of the
structural data.