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Information card for entry 4319861
Preview
| Coordinates | 4319861.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C20 H37 Cl4 N7 O17 |
|---|---|
| Calculated formula | C20 H35 Cl4 N7 O17 |
| SMILES | [nH+]1c2c3nccc(c3)C[NH2+]CCNCC[NH2+]CC[NH2+]CCNCc(c2)cc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O |
| Title of publication | Protonation and Zn(II) Coordination by Dipyridine-Containing Macrocycles with Different Molecular Architecture. A Case of pH-Controlled Metal Jumping Outside-Inside the Macrocyclic Cavity |
| Authors of publication | Carlos Lodeiro; A. Jorge Parola; Fernando Pina; Carla Bazzicalupi; Andrea Bencini; Antonio Bianchi; Claudia Giorgi; Andrea Masotti; Barbara Valtancoli |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2001 |
| Journal volume | 40 |
| Pages of publication | 2968 - 2975 |
| a | 8.758 ± 0.009 Å |
| b | 9.662 ± 0.003 Å |
| c | 19.19 ± 0.007 Å |
| α | 91.17 ± 0.03° |
| β | 97.12 ± 0.05° |
| γ | 94.23 ± 0.05° |
| Cell volume | 1606.2 ± 1.8 Å3 |
| Cell temperature | 298 K |
| Ambient diffraction temperature | 298 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 | 0.1056 |
| Residual factor for significantly intense reflections | 0.0672 |
| Weighted residual factors for significantly intense reflections | 0.1795 |
| Weighted residual factors for all reflections included in the refinement | 0.1957 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4319861.cif |
| 179278 | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/98. |
4319861.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4319861.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4319861.cif |
| 16666 | 2011-03-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4319861 via cif-deposit CGI script. |
4319861.cif |
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