Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1543728
Preview
| Coordinates | 1543728.cif |
|---|---|
| Structure factors | 1543728.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Diaquabis[<i>N</i>,<i>N</i>'-(ethane-1,2-diyl)bis(isonicotinamide)-κ<i>N</i>]bis(hydrogen phthalato-κ<i>O</i>)nickel(II) hexahydrate |
|---|---|
| Formula | C44 H54 N8 Ni O20 |
| Calculated formula | C44 H54 N8 Ni O20 |
| SMILES | [Ni](OC(=O)c1ccccc1C(=O)O)(OC(=O)c1ccccc1C(=O)O)([OH2])([OH2])([n]1ccc(cc1)C(=O)NCCNC(=O)c1ccncc1)[n]1ccc(cc1)C(=O)NCCNC(=O)c1ccncc1.O.O.O.O.O.O |
| Title of publication | Diaquabis[<i>N</i>,<i>N</i>'-(ethane-1,2-diyl)bis(isonicotinamide)-κ<i>N</i>]bis(hydrogen phthalato-κ<i>O</i>)nickel(II) hexahydrate |
| Authors of publication | Beard, Torél; LaDuca, Robert L. |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 7 |
| Pages of publication | x161167 |
| a | 10.2857 ± 0.0012 Å |
| b | 14.325 ± 0.0017 Å |
| c | 17.794 ± 0.002 Å |
| α | 71.528 ± 0.001° |
| β | 79.919 ± 0.001° |
| γ | 72.784 ± 0.001° |
| Cell volume | 2365.7 ± 0.5 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173.15 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 | 0.0427 |
| Weighted residual factors for significantly intense reflections | 0.1042 |
| Weighted residual factors for all reflections included in the refinement | 0.1145 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1543728.cif 1543728.hkl |
| 184629 | 2016-07-23 | cif/ hkl/ Adding structures of 1543728 via cif-deposit CGI script. |
1543728.cif 1543728.hkl |
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.