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Information card for entry 4313931
Preview
| Coordinates | 4313931.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21 H21 Cd N7 O7 |
|---|---|
| Calculated formula | C21 H21 Cd N7 O7 |
| SMILES | [Cd]1234([n]5ccc(cc5Nc5[n]2c(=Nc2[n]4ccc(c2)C)c2c5cccc2)C)([O]=N(=O)O1)ON(=[O]3)=O.OC |
| Title of publication | Fluxional Behavior of a Cadmium Zwitterion Complex: Proton Transport and Tautomerism in Methylene Chloride Solution |
| Authors of publication | Oren P. Anderson; Agnete la Cour; Andrew Berg; Andrew D. Garrett; Mark Wicholas |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2003 |
| Journal volume | 42 |
| Pages of publication | 4513 - 4515 |
| a | 10.517 ± 0.002 Å |
| b | 10.704 ± 0.002 Å |
| c | 11.349 ± 0.003 Å |
| α | 69.288 ± 0.004° |
| β | 82.681 ± 0.005° |
| γ | 79.189 ± 0.009° |
| Cell volume | 1171.2 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.038 |
| Residual factor for significantly intense reflections | 0.0342 |
| Weighted residual factors for significantly intense reflections | 0.0918 |
| Weighted residual factors for all reflections included in the refinement | 0.0947 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| 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. |
4313931.cif |
| 179207 | 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 4/31/39. |
4313931.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4313931.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4313931.cif |
| 7003 | 2011-01-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4313931 via cif-deposit CGI script. |
4313931.cif |
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