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Information card for entry 4338203
Preview
| Coordinates | 4338203.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H33 Cl2 N5 O10 |
|---|---|
| Calculated formula | C19 H33 Cl2 N5 O10 |
| SMILES | C1CN2CCC[NH2+]CCN(CCC[NH+]1Cc1cccc(C(=O)O)n1)CC2.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-] |
| Title of publication | Monopicolinate Cross-Bridged Cyclam Combining Very Fast Complexation with Very High Stability and Inertness of Its Copper(II) Complex. |
| Authors of publication | Lima, Luís M P; Halime, Zakaria; Marion, Ronan; Camus, Nathalie; Delgado, Rita; Platas-Iglesias, Carlos; Tripier, Raphaël |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2014 |
| Journal volume | 53 |
| Journal issue | 10 |
| Pages of publication | 5269 - 5279 |
| a | 11.1484 ± 0.0009 Å |
| b | 14.8319 ± 0.0012 Å |
| c | 14.8211 ± 0.0011 Å |
| α | 90° |
| β | 98.561 ± 0.008° |
| γ | 90° |
| Cell volume | 2423.4 ± 0.3 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 170 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0911 |
| Residual factor for significantly intense reflections | 0.0566 |
| Weighted residual factors for significantly intense reflections | 0.1143 |
| Weighted residual factors for all reflections included in the refinement | 0.1261 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.901 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301839 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure. |
4338203.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4338203.cif |
| 115694 | 2014-06-05 | cif/ Updating files of 4338203 Original log message: Adding full bibliography for 4338203.cif. |
4338203.cif |
| 111620 | 2014-04-25 | cif/ Adding structures of 4338203 via cif-deposit CGI script. |
4338203.cif |
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