Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7001621
Preview
| Coordinates | 7001621.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C96 H176 N12 Na4 Ni2 O22 S4 |
|---|---|
| Calculated formula | C96.008 H172 N12 Na4 Ni2 O21.98 S4 |
| SMILES | [Ni]1234[S]5c6c7cc(cc6C[N]4(CC[N]3(CCN(Cc3c4S([O]6[Na]89%10%11%12[O]%13[Na]6([O]9CC[N]%12(CC[N]%11(CC[N]%10(C7)CC%13)CC[OH]8)Cc4cc(c3)C(C)(C)C)([OH]CC)[S]3[Ni]467OCC[N]86CCN(Cc6c9S([O]%10[Na]%11%12%13%14%15[O]%16[Na]5%10([O]%12CC[N]%15(CC[N]%14(CC[N]%13(Cc5c3c(cc(c5)C(C)(C)C)C[N]7(CC8)CCO4)CC%16)CC[OH]%11)Cc9cc(c6)C(C)(C)C)[OH]CC)=O)CCO)=O)CCO)CCO1)CCO2)C(C)(C)C.OCC.O.OCC.O |
| Title of publication | The first binucleating amino-thiophenolate macrocycles with pendant hydroxyethyl groups |
| Authors of publication | Gressenbuch, Mathias; Kersting, Berthold |
| Journal of publication | Dalton Transactions |
| Year of publication | 2009 |
| Journal issue | 27 |
| Pages of publication | 5281 - 5283 |
| a | 12.049 ± 0.002 Å |
| b | 17.177 ± 0.002 Å |
| c | 17.654 ± 0.002 Å |
| α | 67.639 ± 0.01° |
| β | 71.354 ± 0.012° |
| γ | 71.855 ± 0.012° |
| Cell volume | 3125.7 ± 0.8 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1135 |
| Residual factor for significantly intense reflections | 0.0676 |
| Weighted residual factors for significantly intense reflections | 0.1779 |
| Weighted residual factors for all reflections included in the refinement | 0.1951 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.971 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179714 (current) | 2016-03-25 | cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/16. |
7001621.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7001621.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7001621.cif |
| 1143 | 2010-05-03 | cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition. |
7001621.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.