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Information card for entry 4339721
Preview
| Coordinates | 4339721.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C24 H42 N5 O13 P3 |
|---|---|
| Calculated formula | C24 H42 N5 O13 P3 |
| SMILES | P(=O)([O-])(O)O.P(=O)(O)(O)[O-].P(=O)([O-])(O)O.[NH2+]1Cc2nc(ccc2)C[NH2+]CCN(CC[NH2+]Cc2c3c(ccc2)cccc3)CC1.O |
| 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 | 8.908 ± 0.0002 Å |
| b | 12.61 ± 0.0004 Å |
| c | 14.271 ± 0.0005 Å |
| α | 94.53 ± 0.0014° |
| β | 100.772 ± 0.0013° |
| γ | 98.109 ± 0.0019° |
| Cell volume | 1549.89 ± 0.08 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1459 |
| Residual factor for significantly intense reflections | 0.0852 |
| Weighted residual factors for significantly intense reflections | 0.2257 |
| Weighted residual factors for all reflections included in the refinement | 0.2611 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.553 |
| 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. |
4339721.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. |
4339721.cif |
| 117501 | 2014-06-15 | cif/ Adding structures of 4339721 via cif-deposit CGI script. |
4339721.cif |
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Users of the data should acknowledge the original authors of the
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