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Information card for entry 7224904
Preview
| Coordinates | 7224904.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C48 H62 Br12 N26 Ni8 O6 |
|---|---|
| Calculated formula | C48 H62 Br12 N26 Ni8 O6 |
| SMILES | c1(cn2[Ni]3456n7cc(c[n]7[Ni]789%10n%11cc(c[n]%11[Ni]%11%12%13%14n%15[n](cc(Br)c%15)[Ni]%15%16(n%17[n](cc(c%17)Br)[Ni]%17%18%19%20[OH]4%15[Ni]4%15([n]2c1)(n1cc(c[n]%181)Br)[OH]1%20[Ni]2([OH]%12%16%17)([n]%12cc(cn%19%12)Br)(n%12[n](cc(Br)c%12)[Ni]1(n1[n]8cc(Br)c1)([OH]694)([OH]%10%142)n1cc(Br)c[n]%151)[n]1n%13cc(Br)c1)([OH]37%11)n1cc(Br)c[n]51)Br)Br)Br.CC[NH+](CC)CC.CC[NH+](CC)CC |
| Title of publication | Octanuclear Ni(ii) cubes based on halogen-substituted pyrazolates: synthesis, structure, electrochemistry and magnetism |
| Authors of publication | Wang, Zhi; Jagličić, Zvonko; Han, Lu-Lu; Zhuang, Gui-Lin; Luo, Geng-Geng; Zeng, Su-Yuan; Tung, Chen-Ho; Sun, Di |
| Journal of publication | CrystEngComm |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 19 |
| Pages of publication | 3462 |
| a | 21.043 ± 0.006 Å |
| b | 22.205 ± 0.007 Å |
| c | 17.844 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 8338 ± 4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.173 |
| Residual factor for significantly intense reflections | 0.0898 |
| Weighted residual factors for significantly intense reflections | 0.2218 |
| Weighted residual factors for all reflections included in the refinement | 0.2527 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.017 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7224904.cif |
| 185292 | 2016-08-07 | cif/ Updating files of 7224903, 7224904, 7224905 Original log message: Adding full bibliography for 7224903--7224905.cif. |
7224904.cif |
| 182062 | 2016-04-13 | cif/ Adding structures of 7224903, 7224904, 7224905 via cif-deposit CGI script. |
7224904.cif |
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Users of the data should acknowledge the original authors of the
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