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Information card for entry 8101838
Preview
| Coordinates | 8101838.cif |
|---|---|
| External links | PubChem |
| Chemical name | aqua-(2,9-dimethyl-1,10-phenanthroline-N,N')diformato-copper(II) |
|---|---|
| Formula | C16 H16 Cu N2 O5 |
| Calculated formula | C16 H16 Cu N2 O5 |
| SMILES | [Cu]1([n]2c(ccc3ccc4ccc([n]1c4c23)C)C)(OC=O)(OC=O)[OH2] |
| Title of publication | Crystal structure of aqua-(2,9-dimethyl-1,10-phenanthroline-N,N')- diformato-copper(II), Cu(C~14~H~12~N~2~)(H~2~O)(HCOO)~2~ |
| Authors of publication | Pan, J.-G.; Lin, J.-L.; Zheng, Y.-Q. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2005 |
| Journal volume | 220 |
| Journal issue | 3 |
| Pages of publication | 495 - 496 |
| a | 7.68 ± 0.0015 Å |
| b | 14.873 ± 0.003 Å |
| c | 14.011 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1600.4 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0468 |
| Residual factor for significantly intense reflections | 0.0399 |
| Weighted residual factors for significantly intense reflections | 0.0975 |
| Weighted residual factors for all reflections included in the refinement | 0.1024 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8101838.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8101838.cif |
| 107931 | 2014-03-24 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8101838.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8101838.cif |
| 12577 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 8101838 via cif-deposit CGI script. |
8101838.cif |
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