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Information card for entry 2240490
Preview
| Coordinates | 2240490.cif |
|---|---|
| Structure factors | 2240490.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Aquabis[2-(1<i>H</i>-benzimidazol-2-yl-κ<i>N</i>^3^)aniline-κ<i>N</i>]zinc dinitrate |
|---|---|
| Formula | C26 H24 N8 O7 Zn |
| Calculated formula | C26 H24 N8 O7 Zn |
| SMILES | c12ccccc1[nH]c1[n]2[Zn]2([NH2]c3c1cccc3)([OH2])[n]1c3ccccc3[nH]c1c1ccccc1[NH2]2.N(=O)(=O)[O-].N(=O)(=O)[O-] |
| Title of publication | Crystal structure of aquabis[2-(1<i>H</i>-benzimidazol-2-yl-κ<i>N</i>^3^)aniline-κ<i>N</i>]zinc dinitrate |
| Authors of publication | Kim, Yongtae; Kang, Sung Kwon |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 4 |
| Pages of publication | m85 - m86 |
| a | 16.2892 ± 0.0009 Å |
| b | 15.0782 ± 0.0008 Å |
| c | 11.684 ± 0.0006 Å |
| α | 90° |
| β | 110.018 ± 0.0008° |
| γ | 90° |
| Cell volume | 2696.4 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0317 |
| Residual factor for significantly intense reflections | 0.0273 |
| Weighted residual factors for all reflections included in the refinement | 0.078 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
2240490.cif 2240490.hkl |
| 181904 | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/04 |
2240490.cif 2240490.hkl |
| 181324 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/04. |
2240490.cif 2240490.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240490.cif 2240490.hkl |
| 134011 | 2015-03-18 | cif/ hkl/ Adding structures of 2240490 via cif-deposit CGI script. |
2240490.cif 2240490.hkl |
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Users of the data should acknowledge the original authors of the
structural data.