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Information card for entry 1548176
Preview
| Coordinates | 1548176.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(ON(=O)=[O]1)(ON(=O)=[O]2)[n]1n(ccc1)c1[n]3c(n2[n]4ccc2)cc(c1)C(=O)OCCCC |
| 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 | 9.849 ± 0.0011 Å |
| b | 25.942 ± 0.003 Å |
| c | 8.161 ± 0.0009 Å |
| α | 90° |
| β | 100.764 ± 0.002° |
| γ | 90° |
| Cell volume | 2048.5 ± 0.4 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 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 | 0.0344 |
| Residual factor for significantly intense reflections | 0.0335 |
| Weighted residual factors for significantly intense reflections | 0.0838 |
| Weighted residual factors for all reflections included in the refinement | 0.0845 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1548176.cif |
| 203494 | 2017-11-23 | cif/ Adding structures of 1548176 via cif-deposit CGI script. |
1548176.cif |
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Users of the data should acknowledge the original authors of the
structural data.