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Information card for entry 2231451
Preview
| Coordinates | 2231451.cif |
|---|---|
| Structure factors | 2231451.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Bis{4-bromo-2-[(2-hydroxyethyl)iminomethyl]phenolato}nickel(II) monohydrate |
|---|---|
| Formula | C18 H20 Br2 N2 Ni O5 |
| Calculated formula | C18 H20 Br2 N2 Ni O5 |
| SMILES | Brc1ccc2O[Ni]345([OH]CC[N]4=Cc2c1)Oc1c(cc(Br)cc1)C=[N]5CC[OH]3.O |
| Title of publication | Bis{4-bromo-2-[(2-hydroxyethyl)iminomethyl]phenolato}nickel(II) monohydrate |
| Authors of publication | Wang, Chen-Yi; Li, Jing-Fen; Wang, Ping; Yuan, Cai-Jun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | m1227 - m1228 |
| a | 9.835 ± 0.003 Å |
| b | 12.851 ± 0.002 Å |
| c | 16.226 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2050.8 ± 0.8 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.1554 |
| Residual factor for significantly intense reflections | 0.0484 |
| Weighted residual factors for significantly intense reflections | 0.0924 |
| Weighted residual factors for all reflections included in the refinement | 0.1278 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2231451.cif 2231451.hkl |
| 181236 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/14. |
2231451.cif 2231451.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2231451.cif 2231451.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231451.cif 2231451.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. | 2231451.cif 2231451.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231451.cif 2231451.hkl |
| 27576 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231451 via cif-deposit CGI script. |
2231451.cif |
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Users of the data should acknowledge the original authors of the
structural data.