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Information card for entry 4311229
Preview
| Coordinates | 4311229.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C17 H37 N8 O10 P Zn2 |
|---|---|
| Calculated formula | C17 H37 N8 O10 P Zn2 |
| SMILES | [Zn]1234([N](C)(C)CC[N]2(Cc2n3[n]3[Zn]56([O]=P(O1)(OC)OC)([N](Cc3c2)(CC[N]6(C)C)C)ON(=[O]5)=O)C)ON(=[O]4)=O |
| Title of publication | Correlation of Structure and Function in Oligonuclear Zinc(II) Model Phosphatases |
| Authors of publication | Bernhard Bauer-Siebenlist; Franc Meyer; Etelka Farkas; Denis Vidovic; Jose Antonio Cuesta-Seijo; Regine Herbst-Irmer; Hans Pritzkow |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2004 |
| Journal volume | 43 |
| Pages of publication | 4189 - 4202 |
| a | 11.127 ± 0.002 Å |
| b | 7.9082 ± 0.0016 Å |
| c | 31.715 ± 0.006 Å |
| α | 90° |
| β | 95.89 ± 0.03° |
| γ | 90° |
| Cell volume | 2776 ± 0.9 Å3 |
| Cell temperature | 133 ± 2 K |
| Ambient diffraction temperature | 133 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.073 |
| Residual factor for significantly intense reflections | 0.0389 |
| Weighted residual factors for significantly intense reflections | 0.0665 |
| Weighted residual factors for all reflections included in the refinement | 0.0726 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
| 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. |
4311229.cif |
| 179151 | 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 4/31/12. |
4311229.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4311229.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4311229.cif |
| 2724 | 2010-11-12 | ../uploads/cif-deposit/cod/cif Adding structures of 4311229 via cif-deposit CGI script. |
4311229.cif |
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