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Information card for entry 4309854
Preview
| Coordinates | 4309854.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H42 N10 O12 |
|---|---|
| Calculated formula | C18 H42 N10 O12 |
| SMILES | C1CC[NH+](CC(=O)N)CCN(CCC[NH+](CCN1CC(=O)N)CC(=O)N)CC(=O)N.N(=O)(=O)[O-].O.N(=O)(=O)[O-].O |
| Title of publication | Synthesis, Characterization, and X-ray Crystal Structures of Cyclam Derivatives. 8. Thermodynamic and Kinetic Appraisal of Lead(II) Chelation by Octadentate Carbamoyl-Armed Macrocycles1 |
| Authors of publication | François Cuenot; Michel Meyer; Enrique Espinosa; Roger Guilard |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2005 |
| Journal volume | 44 |
| Pages of publication | 7895 - 7910 |
| a | 8.52 ± 0.0003 Å |
| b | 8.883 ± 0.0003 Å |
| c | 10.606 ± 0.0004 Å |
| α | 98.904 ± 0.002° |
| β | 108.55 ± 0.002° |
| γ | 111.047 ± 0.002° |
| Cell volume | 676.6 ± 0.05 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 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 | 0.0587 |
| Residual factor for significantly intense reflections | 0.0406 |
| Weighted residual factors for significantly intense reflections | 0.0939 |
| Weighted residual factors for all reflections included in the refinement | 0.1048 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301836 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/30/ Each referenced PubChem compound corresponds to the full crystal structure. |
4309854.cif |
| 179136 | 2016-03-23 | cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/98. |
4309854.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4309854.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4309854.cif |
| 1526 | 2010-09-26 | cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming). |
4309854.cif |
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