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Information card for entry 4516325
Preview
| Coordinates | 4516325.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C36 H38 Cl3 N3 O16 |
|---|---|
| Calculated formula | C36 H38 Cl3 N3 O16 |
| Title of publication | Hydrogen Bond Hierarchy: Persistent Phenol···Chloride Hydrogen Bonds in the Presence of Carboxylic Acid Moieties |
| Authors of publication | Duggirala, Naga Kiran; Wood, Geoffrey P. F.; Fischer, Addison; Wojtas, Łukasz; Perry, Miranda L.; Zaworotko, Michael J. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 9 |
| Pages of publication | 4341 |
| a | 10.0685 ± 0.0002 Å |
| b | 13.5954 ± 0.0002 Å |
| c | 16.5004 ± 0.0002 Å |
| α | 113.934 ± 0.001° |
| β | 105.063 ± 0.001° |
| γ | 91.573 ± 0.001° |
| Cell volume | 1970.79 ± 0.06 Å3 |
| Cell temperature | 228 ± 2 K |
| Ambient diffraction temperature | 228 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0461 |
| Residual factor for significantly intense reflections | 0.0356 |
| Weighted residual factors for significantly intense reflections | 0.09 |
| Weighted residual factors for all reflections included in the refinement | 0.096 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 231251 (current) | 2019-11-22 | cif/ Adding structures of 4516325 via cif-deposit CGI script. |
4516325.cif |
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Users of the data should acknowledge the original authors of the
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