Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4124192
Preview
| Coordinates | 4124192.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C41.5 H47.5 Cl5.5 N8 Na O11 |
|---|---|
| Calculated formula | C41.5 H47.5 Cl5.5 N8 Na O11 |
| SMILES | C1Oc2cc(ccc2)n2cc(c3c(cc(c(c3)c3cn(nn3)c3cc(OCCOCCOCCOC1)ccc3)NC(C(C)(C)C)=O)NC(C(C)(C)C)=O)nn2.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.[Na+].[O-]Cl(=O)(=O)=O |
| Title of publication | Electrostatic and Allosteric Cooperativity in Ion-Pair Binding: A Quantitative and Coupled Experiment-Theory Study with Aryl-Triazole-Ether Macrocycles. |
| Authors of publication | Qiao, Bo; Sengupta, Arkajyoti; Liu, Yun; McDonald, Kevin P.; Pink, Maren; Anderson, Joseph R.; Raghavachari, Krishnan; Flood, Amar H. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 30 |
| Pages of publication | 9746 - 9757 |
| a | 15.2227 ± 0.001 Å |
| b | 17.5544 ± 0.0012 Å |
| c | 20.4454 ± 0.0015 Å |
| α | 71.201 ± 0.004° |
| β | 74.532 ± 0.004° |
| γ | 70.716 ± 0.004° |
| Cell volume | 4802.7 ± 0.6 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.0678 |
| Residual factor for significantly intense reflections | 0.0489 |
| Weighted residual factors for significantly intense reflections | 0.1374 |
| Weighted residual factors for all reflections included in the refinement | 0.1481 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.176 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176429 (current) | 2016-02-13 | cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary. |
4124192.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4124192.cif |
| 154629 | 2015-09-06 | cif/ Updating files of 4124192, 4124193, 4124194 Original log message: Adding full bibliography for 4124192--4124194.cif. |
4124192.cif |
| 152552 | 2015-07-26 | cif/ Adding structures of 4124192 via cif-deposit CGI script. |
4124192.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.