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Information card for entry 7217040
Preview
| Coordinates | 7217040.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | [Cu2(Hser-5Cl-sal)2(H2O)].CH3OH |
|---|---|
| Formula | C21 H26 Cl2 Cu2 N2 O10 |
| Calculated formula | C21 H26 Cl2 Cu2 N2 O10 |
| SMILES | [Cu]123[O]4[Cu]5([NH]([C@H](C(=O)O5)CO)Cc5c4ccc(Cl)c5)([O]3c3c(C[NH]1[C@H](C(=O)O2)CO)cc(Cl)cc3)[OH2].OC |
| Title of publication | Hierarchical importance of coordination and hydrogen bonds in the formation of homochiral 2D coordination polymers and 2D supramolecular assemblies |
| Authors of publication | Kumar, Navnita; Khullar, Sadhika; Singh, Yogesh; Mandal, Sanjay K. |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 29 |
| Pages of publication | 6730 |
| a | 7.4137 ± 0.0004 Å |
| b | 13.3645 ± 0.0007 Å |
| c | 13.4407 ± 0.0007 Å |
| α | 90° |
| β | 103.816 ± 0.002° |
| γ | 90° |
| Cell volume | 1293.18 ± 0.12 Å3 |
| Cell temperature | 180 ± 2 K |
| Ambient diffraction temperature | 180 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0213 |
| Residual factor for significantly intense reflections | 0.0202 |
| Weighted residual factors for significantly intense reflections | 0.0408 |
| Weighted residual factors for all reflections included in the refinement | 0.041 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.148 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7217040.cif |
| 180501 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/70. |
7217040.cif |
| 119364 | 2014-07-06 | cif/ Adding structures of 7217039, 7217040, 7217041, 7217042, 7217043 via cif-deposit CGI script. |
7217040.cif |
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Users of the data should acknowledge the original authors of the
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