Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4510473
Preview
| Coordinates | 4510473.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C54 H52 N8 Ni O8 S4 |
|---|---|
| Calculated formula | C54 H47 N8 Ni O8 S4 |
| SMILES | C1(=C(C#N)S[Ni]2(S1)SC(=C(C#N)S2)C#N)C#N.C1OCCOc2ccccc2OCCOCCOCCOc2ccccc2OCCOC1.[n+]1(ccc(c2ccncc2)cc1)CC[n+]1ccc(c2ccncc2)cc1 |
| Title of publication | Diverse Supramolecular Architectures Having Well-Defined Void Spaces Formed from a Pseudorotaxane Cation: Influential Role of Metal Dithiolate Coordination Complex Anions |
| Authors of publication | Madhu, Vedichi; Das, Samar K. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 5 |
| Pages of publication | 2343 |
| a | 12.2467 ± 0.0014 Å |
| b | 12.6654 ± 0.0014 Å |
| c | 20.006 ± 0.002 Å |
| α | 100.451 ± 0.002° |
| β | 98.868 ± 0.002° |
| γ | 114.245 ± 0.002° |
| Cell volume | 2690.5 ± 0.5 Å3 |
| Cell temperature | 571 ± 2 K |
| Ambient diffraction temperature | 571 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1995 |
| Residual factor for significantly intense reflections | 0.0637 |
| Weighted residual factors for significantly intense reflections | 0.1132 |
| Weighted residual factors for all reflections included in the refinement | 0.15 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.849 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 268283 (current) | 2021-08-30 | cif/4: Fixing Z values and formulae |
4510473.cif |
| 179651 | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/04. |
4510473.cif |
| 115660 | 2014-06-05 | cif/ Updating files of 4510472, 4510473, 4510474, 4510475, 4510476 Original log message: Adding full bibliography for 4510472--4510476.cif. |
4510473.cif |
| 110776 | 2014-04-20 | cif/ Adding structures of 4510472, 4510473, 4510474, 4510475, 4510476 via cif-deposit CGI script. |
4510473.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.