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Information card for entry 4513036
Preview
| Coordinates | 4513036.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H24 N2 O6 |
|---|---|
| Calculated formula | C18 H24 N2 O6 |
| SMILES | O=C([O-])c1ccc(cc1)C[NH2+]CC[NH2+]Cc1ccc(cc1)C(=O)[O-].O.O |
| Title of publication | Modulating Porosity through Conformer-Dependent Hydrogen Bonding in Copper(II) Coordination Polymers |
| Authors of publication | Hawes, Chris S.; Knowles, Gregory P.; Chaffee, Alan L.; Turner, David R.; Batten, Stuart R. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2015 |
| Journal volume | 15 |
| Journal issue | 7 |
| Pages of publication | 3417 |
| a | 6.238 ± 0.002 Å |
| b | 8.098 ± 0.002 Å |
| c | 18.502 ± 0.004 Å |
| α | 78.4 ± 0.03° |
| β | 86.55 ± 0.03° |
| γ | 78.71 ± 0.03° |
| Cell volume | 897.6 ± 0.4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.047 |
| Residual factor for significantly intense reflections | 0.0442 |
| Weighted residual factors for significantly intense reflections | 0.1316 |
| Weighted residual factors for all reflections included in the refinement | 0.1349 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.068 |
| Diffraction radiation wavelength | 0.7109 Å |
| Diffraction radiation type | Synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4513036.cif |
| 152787 | 2015-08-05 | cif/ Updating files of 4513036, 4513037, 4513038 Original log message: Adding full bibliography for 4513036--4513038.cif. |
4513036.cif |
| 137408 | 2015-05-28 | cif/ Adding structures of 4513036, 4513037, 4513038 via cif-deposit CGI script. |
4513036.cif |
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Users of the data should acknowledge the original authors of the
structural data.