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Information card for entry 2237195
Preview
| Coordinates | 2237195.cif |
|---|---|
| Structure factors | 2237195.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | Tetrakis[μ-2-(methoxycarbonyl)benzoato- κ^2^<i>O</i>^1^:<i>O</i>^1'^]bis[(acetonitrile- κ<i>N</i>)copper(II)](<i>Cu</i>—<i>Cu</i>) |
|---|---|
| Formula | C40 H34 Cu2 N2 O16 |
| Calculated formula | C40 H34 Cu2 N2 O16 |
| SMILES | C1(c2ccccc2C(=O)OC)=[O][Cu]234([N]#CC)[O]=C(O[Cu]4(O1)([N]#CC)([O]=C(c1ccccc1C(=O)OC)O2)[O]=C(O3)c1ccccc1C(=O)OC)c1ccccc1C(=O)OC |
| Title of publication | Tetrakis[μ-2-(methoxycarbonyl)benzoato-κ^2^<i>O</i>^1^:<i>O</i>^1'^]bis[(acetonitrile-κ<i>N</i>)copper(II)](<i>Cu</i>—<i>Cu</i>) |
| Authors of publication | Wang, Jing-lin; Wang, Cai-rong; Wang, Zhi-jun; Yang, Bin-sheng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 1 |
| Pages of publication | m19 |
| a | 8.2332 ± 0.001 Å |
| b | 10.573 ± 0.0013 Å |
| c | 12.6673 ± 0.0015 Å |
| α | 104.774 ± 0.001° |
| β | 108.061 ± 0.002° |
| γ | 91.152 ± 0.001° |
| Cell volume | 1007.8 ± 0.2 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0486 |
| Residual factor for significantly intense reflections | 0.0366 |
| Weighted residual factors for significantly intense reflections | 0.0949 |
| Weighted residual factors for all reflections included in the refinement | 0.1051 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2237195.cif 2237195.hkl |
| 181293 | 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 2/23/71. |
2237195.cif 2237195.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. |
2237195.cif 2237195.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2237195.cif 2237195.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. | 2237195.cif 2237195.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2237195.cif 2237195.hkl |
| 73416 | 2013-02-20 | cif/ Adding structures of 2237195 via cif-deposit CGI script. |
2237195.cif |
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Users of the data should acknowledge the original authors of the
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