Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2234507
Preview
| Coordinates | 2234507.cif |
|---|---|
| Structure factors | 2234507.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis[(1<i>H</i>-1,2,3-benzotriazol-1-yl)methyl 2,2-dimethylpropanoato-κ<i>N</i>^3^]dichloridocopper(II) |
|---|---|
| Formula | C24 H30 Cl2 Cu N6 O4 |
| Calculated formula | C24 H30 Cl2 Cu N6 O4 |
| SMILES | c12ccccc1n(COC(=O)C(C)(C)C)n[n]2[Cu]([n]1c2ccccc2n(COC(=O)C(C)(C)C)n1)(Cl)Cl |
| Title of publication | Bis[(1<i>H</i>-1,2,3-benzotriazol-1-yl)methyl 2,2-dimethylpropanoato-κ<i>N</i>^3^]dichloridocopper(II) |
| Authors of publication | Cao, Gang; Guo, Ting; Xu, Sen |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 5 |
| Pages of publication | m607 |
| a | 10.1929 ± 0.0019 Å |
| b | 14.576 ± 0.002 Å |
| c | 9.2565 ± 0.0015 Å |
| α | 90° |
| β | 96.499 ± 0.014° |
| γ | 90° |
| Cell volume | 1366.4 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0652 |
| Residual factor for significantly intense reflections | 0.052 |
| Weighted residual factors for significantly intense reflections | 0.0967 |
| Weighted residual factors for all reflections included in the refinement | 0.1014 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.153 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181267 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/45. |
2234507.cif 2234507.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2234507.cif 2234507.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234507.cif 2234507.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2234507.cif 2234507.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234507.cif 2234507.hkl |
| 59942 | 2012-06-14 | cif/ Adding structures of 2234507 via cif-deposit CGI script. |
2234507.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.