Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2227726
Preview
| Coordinates | 2227726.cif |
|---|---|
| Structure factors | 2227726.hkl |
| Original IUCr paper | HTML |
| Chemical name | {3-Methyl-2-[(1-oxido-2-naphthyl)methylideneamino- κ^2^<i>O</i>,<i>N</i>]butanoato-κ<i>O</i>}(1<i>H</i>-pyrazole- κ<i>N</i>^2^)nickel(II) |
|---|---|
| Formula | C19 H19 N3 Ni O3 |
| Calculated formula | C19 H19 N3 Ni O3 |
| SMILES | [Ni]12([N](Cc3c(ccc4ccccc34)O1)=C(C(=O)O2)C(C)C)[n]1[nH]ccc1 |
| Title of publication | {3-Methyl-2-[(1-oxido-2-naphthyl)methylideneamino-κ^2^<i>O</i>,<i>N</i>]butanoato-κ<i>O</i>}(1<i>H</i>-pyrazole-κ<i>N</i>^2^)nickel(II) |
| Authors of publication | Peng, Qin-Long; Zhao, Gan-Qing; Chen, Li-Hua; Xue, Ling-Wei |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 9 |
| Pages of publication | m1127 - m1128 |
| a | 11.5089 ± 0.0011 Å |
| b | 16.6194 ± 0.0016 Å |
| c | 18.9934 ± 0.0019 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3632.9 ± 0.6 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0649 |
| Residual factor for significantly intense reflections | 0.0438 |
| Weighted residual factors for significantly intense reflections | 0.0953 |
| Weighted residual factors for all reflections included in the refinement | 0.1076 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181198 (current) | 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 2/22/77. |
2227726.cif 2227726.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. |
2227726.cif 2227726.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227726.cif 2227726.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. | 2227726.cif 2227726.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227726.cif 2227726.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227726.cif 2227726.hkl |
| 4763 | 2010-12-18 | ../uploads/cif-deposit/cod/cif Adding structures of 2227726 via cif-deposit CGI script. |
2227726.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.