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Information card for entry 2241742
Preview
| Coordinates | 2241742.cif |
|---|---|
| Structure factors | 2241742.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | PLZ03172016 |
|---|---|
| Chemical name | <i>trans</i>-Diaquabis(4,5-dimethylbenzene-1,2-diamine-κ^2^<i>N</i>,<i>N</i>')zinc chloride–4,5-dimethylbenzene-1,2-diamine (1/2) |
| Formula | C32 H52 Cl2 N8 O2 Zn |
| Calculated formula | C32 H52 Cl2 N8 O2 Zn |
| SMILES | c12c(cc(c(c1)C)C)[NH2][Zn]1([NH2]2)([OH2])([NH2]c2c(cc(c(c2)C)C)[NH2]1)[OH2].c1(N)c(N)cc(c(c1)C)C.[Cl-].c1(N)c(N)cc(c(c1)C)C.[Cl-] |
| Title of publication | Structural characterization of two benzene-1,2-diamine complexes of zinc chloride: a molecular compound and a co-crystal salt |
| Authors of publication | Zick, Patricia L.; Geiger, David K. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 7 |
| Pages of publication | 1037 - 1042 |
| a | 18.529 ± 0.002 Å |
| b | 12.6227 ± 0.0016 Å |
| c | 7.8691 ± 0.0008 Å |
| α | 90° |
| β | 94.665 ± 0.004° |
| γ | 90° |
| Cell volume | 1834.4 ± 0.4 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0435 |
| Residual factor for significantly intense reflections | 0.0311 |
| Weighted residual factors for significantly intense reflections | 0.0739 |
| Weighted residual factors for all reflections included in the refinement | 0.0793 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKa |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2241742.cif 2241742.hkl |
| 183940 | 2016-06-26 | cif/ hkl/ Adding structures of 2241741, 2241742, 2241743 via cif-deposit CGI script. |
2241742.cif 2241742.hkl |
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Users of the data should acknowledge the original authors of the
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