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Information card for entry 2228958
Preview
| Coordinates | 2228958.cif |
|---|---|
| Structure factors | 2228958.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Bis[2-(hydroxyiminomethyl)phenolato]nickel(II) |
|---|---|
| Formula | C14 H12 N2 Ni O4 |
| Calculated formula | C14 H12 N2 Ni O4 |
| SMILES | c12c(C=[N](O)[Ni]3(Oc4c(cccc4)C=[N]3O)O1)cccc2 |
| Title of publication | Bis[2-(hydroxyiminomethyl)phenolato]nickel(II): a second monoclinic polymorph |
| Authors of publication | Rusanova, Julia A.; Buvaylo, Elena A.; Rusanov, Eduard B. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 2 |
| Pages of publication | m222 - m223 |
| a | 4.9912 ± 0.0002 Å |
| b | 7.4717 ± 0.0003 Å |
| c | 17.4152 ± 0.0007 Å |
| α | 90° |
| β | 90.653 ± 0.003° |
| γ | 90° |
| Cell volume | 649.42 ± 0.05 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0417 |
| Residual factor for significantly intense reflections | 0.0298 |
| Weighted residual factors for significantly intense reflections | 0.0674 |
| Weighted residual factors for all reflections included in the refinement | 0.0721 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2228958.cif 2228958.hkl |
| 181210 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/89. |
2228958.cif 2228958.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2228958.cif 2228958.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228958.cif 2228958.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2228958.cif 2228958.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228958.cif 2228958.hkl |
| 14261 | 2011-03-09 | Adding the Fobs data for the recenty deposited IUCr structrures. | 2228958.cif 2228958.hkl |
| 11976 | 2011-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2228958 via cif-deposit CGI script. |
2228958.cif |
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Users of the data should acknowledge the original authors of the
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