Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7208540
Preview
| Coordinates | 7208540.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C92 H70 Mn N6 O8 |
|---|---|
| Calculated formula | C92 H70 Mn N6 O8 |
| SMILES | [Mn]123([n]4c5c6c(ccc[n]16)ccc5ccc4)([n]1c4c5c(ccc[n]25)ccc4ccc1)[n]1c2c4c(ccc[n]34)ccc2ccc1.C1c2c(c(ccc2)Cc2cccc(c2[O-])Cc2cccc(c2O)Cc2cccc1c2O)O.C1c2cccc(c2O)Cc2cccc(c2O)Cc2cccc(c2O)Cc2cccc1c2[O-] |
| Title of publication | A series of complexes constructed by different calix[4]arene derivatives |
| Authors of publication | Liu, Ying-Ying; Chen, Chun; Ma, Jian-Fang; Yang, Jin |
| Journal of publication | CrystEngComm |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 19 |
| Pages of publication | 6201 |
| a | 23.2241 ± 0.0018 Å |
| b | 15.7921 ± 0.0007 Å |
| c | 20.0361 ± 0.0011 Å |
| α | 90° |
| β | 102.581 ± 0.006° |
| γ | 90° |
| Cell volume | 7171.9 ± 0.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1332 |
| Residual factor for significantly intense reflections | 0.0652 |
| Weighted residual factors for significantly intense reflections | 0.1738 |
| Weighted residual factors for all reflections included in the refinement | 0.1923 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.929 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7208540.cif |
| 180416 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/85. |
7208540.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7208540.cif |
| 66487 | 2012-09-11 | cif/ Adding structures of 7208540, 7208541, 7208542, 7208543, 7208544, 7208545, 7208546, 7208547, 7208548, 7208549, 7208550, 7208551, 7208552 via cif-deposit CGI script. |
7208540.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.