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Information card for entry 2228850
Preview
| Coordinates | 2228850.cif |
|---|---|
| Structure factors | 2228850.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | {4,4'-Dimethoxy-2,2'-[4,5-dimethyl-o-phenylenebis(nitrilomethylidyne)] diphenolato}nickel(II) |
|---|---|
| Chemical name | {5,5'-Dimethoxy-2,2'-[4,5-dimethyl-<i>o</i>- phenylenebis(nitrilomethylidyne)]diphenolato}nickel(II) |
| Formula | C24 H22 N2 Ni O4 |
| Calculated formula | C24 H22 N2 Ni O4 |
| SMILES | [Ni]123Oc4c(C=[N]3c3c([N]2=Cc2c(O1)cc(OC)cc2)cc(c(c3)C)C)ccc(OC)c4 |
| Title of publication | {5,5'-Dimethoxy-2,2'-[4,5-dimethyl-<i>o</i>-phenylenebis(nitrilomethylidyne)]diphenolato}nickel(II) |
| Authors of publication | Sahraei, Atefeh; Kargar, Hadi; Kia, Reza; Tahir, Muhammad Nawaz |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 1 |
| Pages of publication | m82 - m83 |
| a | 11.3244 ± 0.001 Å |
| b | 16.5528 ± 0.0019 Å |
| c | 12.1622 ± 0.0011 Å |
| α | 90° |
| β | 113.261 ± 0.006° |
| γ | 90° |
| Cell volume | 2094.5 ± 0.4 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 | 0.0862 |
| Residual factor for significantly intense reflections | 0.0477 |
| Weighted residual factors for significantly intense reflections | 0.0829 |
| Weighted residual factors for all reflections included in the refinement | 0.0921 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.983 |
| 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. |
2228850.cif 2228850.hkl |
| 181209 | 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 2/22/88. |
2228850.cif 2228850.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. |
2228850.cif 2228850.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228850.cif 2228850.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. | 2228850.cif 2228850.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228850.cif 2228850.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228850.cif 2228850.hkl |
| 10068 | 2011-02-10 | ../uploads/cif-deposit/cod/cif Adding structures of 2228850 via cif-deposit CGI script. |
2228850.cif |
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Users of the data should acknowledge the original authors of the
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