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Information card for entry 4339724
Preview
| Coordinates | 4339724.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H34 Cl N5 O5 |
|---|---|
| Calculated formula | C24 H34 Cl N5 O5 |
| SMILES | Cl(=O)(=O)(=O)[O-].O.n1c2cccc1CNCCN(CC[NH2+]C2)CCNCc1cccc2c1cccc2 |
| Title of publication | Hydrogen and copper ion-induced molecular reorganizations in scorpionand-like ligands. A potentiometric, mechanistic, and solid-state study. |
| Authors of publication | Verdejo, Begoña; Ferrer, Armando; Blasco, Salvador; Castillo, Carmen Esther; González, Jorge; Latorre, Julio; Máñez, M Angeles; Basallote, Manuel García; Soriano, Conxa; García-España, Enrique |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2007 |
| Journal volume | 46 |
| Journal issue | 14 |
| Pages of publication | 5707 - 5719 |
| a | 8.937 ± 0.0013 Å |
| b | 16.164 ± 0.0008 Å |
| c | 18.057 ± 0.0019 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2608.5 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.1238 |
| Residual factor for significantly intense reflections | 0.065 |
| Weighted residual factors for significantly intense reflections | 0.1659 |
| Weighted residual factors for all reflections included in the refinement | 0.2065 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.115 |
| 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. |
4339724.cif |
| 179500 | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/97. |
4339724.cif |
| 117504 | 2014-06-15 | cif/ Adding structures of 4339724 via cif-deposit CGI script. |
4339724.cif |
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Users of the data should acknowledge the original authors of the
structural data.