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Information card for entry 4508802
Preview
| Coordinates | 4508802.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H23 Br Cu N8 O3 |
|---|---|
| Calculated formula | C19 H23 Br Cu N8 O3 |
| SMILES | Brc1cc(cc(Cn2c[n]([Cu](OC(=O)C)N=N#N)cc2)c1)Cn1cncc1.O=CN(C)C |
| Title of publication | Syntheses, Crystal Structures, and Magnetic Properties of Novel Copper(II) Complexes with the Flexible Bidentate Ligand 1-Bromo-3,5-bis(imidazol-1-ylmethyl)benzene |
| Authors of publication | Meng, Wen-Li; Liu, Guang-Xiang; Okamura, Taka-aki; Kawaguchi, Hiroyuki; Zhang, Zheng-Hua; Sun, Wei-Yin; Ueyama, Norikazu |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2006 |
| Journal volume | 6 |
| Journal issue | 9 |
| Pages of publication | 2092 |
| a | 9.2445 ± 0.0007 Å |
| b | 11.1244 Å |
| c | 12.206 ± 0.0013 Å |
| α | 72.91 ± 0.02° |
| β | 88.68 ± 0.02° |
| γ | 74.172 ± 0.013° |
| Cell volume | 1152.1 ± 0.2 Å3 |
| Cell temperature | 173.1 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for significantly intense reflections | 0.039 |
| Weighted residual factors for all reflections included in the refinement | 0.104 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4508802.cif |
| 176467 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4508802.cif |
| 96939 | 2014-01-29 | cif/ Adding structures of 4508798, 4508799, 4508800, 4508801, 4508802, 4508803, 4508804 via cif-deposit CGI script. |
4508802.cif |
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Users of the data should acknowledge the original authors of the
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