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Information card for entry 4109069
Preview
| Coordinates | 4109069.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C50 H48 Cl4 Cu2 N8 O6 |
|---|---|
| Calculated formula | C50 H48 Cl4 Cu2 N8 O6 |
| SMILES | c12nnc(c3cccc(c3)[N]3=C(C=C(O[Cu]43[N](=C(C=C(O4)C)C)c3cccc(c4nnc(c5cccc(c5)[N]5=C(C=C(O[Cu]65[N](=C(C=C(O6)C)C)c5cccc2c5)C)C)o4)c3)C)C)o1.C(Cl)Cl.C(Cl)Cl |
| Title of publication | [Cu(C24H22N4O3)].CH2Cl2: A Discrete Breathing Metallamacrocycle Showing Selective and Reversible Guest Adsorption with Retention of Single Crystallinity |
| Authors of publication | Yu-Bin Dong; Qiang Zhang; Li-Li Liu; Jian-Ping Ma; Bo Tang; Ru-Qi Huang |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2007 |
| Journal volume | 129 |
| Pages of publication | 1514 - 1515 |
| a | 12.7316 ± 0.0014 Å |
| b | 14.217 ± 0.0016 Å |
| c | 14.8102 ± 0.0016 Å |
| α | 90° |
| β | 111.394 ± 0.002° |
| γ | 90° |
| Cell volume | 2496 ± 0.5 Å3 |
| Cell temperature | 143 ± 2 K |
| Ambient diffraction temperature | 143 ± 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 | 0.0738 |
| Residual factor for significantly intense reflections | 0.0676 |
| Weighted residual factors for significantly intense reflections | 0.1969 |
| Weighted residual factors for all reflections included in the refinement | 0.2025 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4109069.cif |
| 178836 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/90. |
4109069.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4109069.cif |
| 57821 | 2012-05-22 | cif/ Adding structures of 4109069 via cif-deposit CGI script. |
4109069.cif |
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