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Information card for entry 1548181
Preview
| Coordinates | 1548181.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C16 H17 Co N7 O8 |
|---|---|
| Calculated formula | C16 H17 Co N7 O8 |
| SMILES | [Co]1234([n]5cccn5c5cc(C(=O)OCCCC)cc([n]15)n1ccc[n]21)(ON(=O)=[O]3)[O]=N(=O)O4 |
| Title of publication | Assembling an alkyl rotor to access abrupt and reversible crystalline deformation of a cobalt(II) complex |
| Authors of publication | Sheng-Qun Su; Takashi Kamachi; Zi-Shuo Yao; You-Gui Huang; Yoshihito Shiota; Kazunari Yoshizawa; Nobuaki Azuma; Yuji Miyazaki; Motohiro Nakano; Goro Maruta; Sadamu Takeda; Soonchul Kang; Shinji Kanegawa; Osamu Sato |
| Journal of publication | Nature Communications |
| Year of publication | 2015 |
| Journal volume | 6 |
| Pages of publication | 8810 |
| a | 9.796 ± 0.002 Å |
| b | 27.433 ± 0.006 Å |
| c | 7.5962 ± 0.0017 Å |
| α | 90° |
| β | 100.288 ± 0.005° |
| γ | 90° |
| Cell volume | 2008.5 ± 0.8 Å3 |
| Cell temperature | 183 ± 2 K |
| Ambient diffraction temperature | 183 ± 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 | 0.0351 |
| Residual factor for significantly intense reflections | 0.0328 |
| Weighted residual factors for significantly intense reflections | 0.081 |
| Weighted residual factors for all reflections included in the refinement | 0.0869 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.127 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1548181.cif |
| 203499 | 2017-11-23 | cif/ Adding structures of 1548181 via cif-deposit CGI script. |
1548181.cif |
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Users of the data should acknowledge the original authors of the
structural data.