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Information card for entry 7121878
Preview
| Coordinates | 7121878.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H16 Cl2 N2 O6 |
|---|---|
| Calculated formula | C14 H16 Cl2 N2 O6 |
| Title of publication | Drastic rearrangement of self-assembled hydrogen-bonded tapes in a molecular crystal. |
| Authors of publication | Donoshita, Masaki; Hayashi, Mikihiro; Ikeda, Ryuichi; Yoshida, Yukihiro; Morikawa, Shota; Sugimoto, Kunihisa; Kitagawa, Hiroshi |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2018 |
| Journal volume | 54 |
| Journal issue | 62 |
| Pages of publication | 8571 - 8574 |
| a | 8.1575 ± 0.0009 Å |
| b | 10.3671 ± 0.0012 Å |
| c | 11.0921 ± 0.0013 Å |
| α | 74.29 ± 0.005° |
| β | 75.655 ± 0.005° |
| γ | 67.442 ± 0.005° |
| Cell volume | 822.93 ± 0.17 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 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 | 0.0988 |
| Residual factor for significantly intense reflections | 0.0491 |
| Weighted residual factors for significantly intense reflections | 0.1131 |
| Weighted residual factors for all reflections included in the refinement | 0.1333 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.946 |
| Diffraction radiation wavelength | 0.70301 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7121878.cif |
| 228475 | 2019-11-17 | cif/ Updating files of 7121875, 7121876, 7121877, 7121878 Original log message: Adding full bibliography for 7121875--7121878.cif. |
7121878.cif |
| 208637 | 2018-06-26 | cif/ Adding structures of 7121875, 7121876, 7121877, 7121878 via cif-deposit CGI script. |
7121878.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.