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Information card for entry 4313834
Preview
| Coordinates | 4313834.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H12 N10 O2 Zn |
|---|---|
| Calculated formula | C12 H12 N10 O2 Zn |
| SMILES | [OH2][Zn]12([n]3ccccc3c3nnnn13)([n]1ccccc1c1nnnn21)[OH2] |
| Title of publication | Isolation and Crystallographic Characterization of a Solid Precipitate/Intermediate in the Preparation of 5-Substituted 1H-Tetrazoles from Nitrile in Water |
| Authors of publication | Li-Zhong Wang; Zhi-Rong Qu; Hong Zhao; Xi-Sen Wang; Ren-Gen Xiong; Zi-Ling Xue |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2003 |
| Journal volume | 42 |
| Pages of publication | 3969 - 3971 |
| a | 8.0738 ± 0.0007 Å |
| b | 12.8349 ± 0.0011 Å |
| c | 7.3339 ± 0.0007 Å |
| α | 90° |
| β | 96.204 ± 0.002° |
| γ | 90° |
| Cell volume | 755.53 ± 0.12 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.068 |
| Residual factor for significantly intense reflections | 0.0376 |
| Weighted residual factors for significantly intense reflections | 0.0957 |
| Weighted residual factors for all reflections included in the refinement | 0.1064 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.542 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301837 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
4313834.cif |
| 179204 | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/38. |
4313834.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4313834.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4313834.cif |
| 6904 | 2011-01-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4313834 via cif-deposit CGI script. |
4313834.cif |
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