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Information card for entry 4124194
Preview
| Coordinates | 4124194.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C36 H41 N7 O5 |
|---|---|
| Calculated formula | C35.998 H40.992 N7 O4.998 |
| 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 | 12.0155 ± 0.0003 Å |
| b | 12.3473 ± 0.0003 Å |
| c | 12.638 ± 0.0004 Å |
| α | 105.802 ± 0.001° |
| β | 105.396 ± 0.001° |
| γ | 100.865 ± 0.001° |
| Cell volume | 1669.22 ± 0.08 Å3 |
| Cell temperature | 230 ± 2 K |
| Ambient diffraction temperature | 230 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.074 |
| Residual factor for significantly intense reflections | 0.0529 |
| Weighted residual factors for significantly intense reflections | 0.1296 |
| Weighted residual factors for all reflections included in the refinement | 0.1432 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176428 (current) | 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. |
4124194.cif |
| 154629 | 2015-09-06 | cif/ Updating files of 4124192, 4124193, 4124194 Original log message: Adding full bibliography for 4124192--4124194.cif. |
4124194.cif |
| 152554 | 2015-07-26 | cif/ Adding structures of 4124194 via cif-deposit CGI script. |
4124194.cif |
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Users of the data should acknowledge the original authors of the
structural data.