Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4509244
Preview
| Coordinates | 4509244.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H18 N2 Ni O4 |
|---|---|
| Calculated formula | C18 H18 N2 Ni O4 |
| SMILES | [Ni]123Oc4ccccc4C=[N]2CC[N]3=Cc2c(cccc2)O1.O=C(O)C |
| Title of publication | Ni(salen): a System That Forms Many Solvates with Interacting Ni Atoms |
| Authors of publication | Siegler, Maxime A.; Lutz, Martin |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2009 |
| Journal volume | 9 |
| Journal issue | 2 |
| Pages of publication | 1194 |
| a | 11.4941 ± 0.0005 Å |
| b | 7.3622 ± 0.0003 Å |
| c | 10.015 ± 0.0006 Å |
| α | 93.812 ± 0.002° |
| β | 102.231 ± 0.002° |
| γ | 100.008 ± 0.003° |
| Cell volume | 810.94 ± 0.07 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0571 |
| Residual factor for significantly intense reflections | 0.0413 |
| Weighted residual factors for significantly intense reflections | 0.0978 |
| Weighted residual factors for all reflections included in the refinement | 0.1043 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4509244.cif |
| 179628 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/92. |
4509244.cif |
| 97176 | 2014-01-29 | cif/ Adding structures of 4509240, 4509241, 4509242, 4509243, 4509244, 4509245 via cif-deposit CGI script. |
4509244.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.