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Information card for entry 4301643
Preview
| Coordinates | 4301643.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C6 H21 N7 O9 |
|---|---|
| Calculated formula | C6 H21 N7 O9 |
| SMILES | N(=O)(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].N(CC[NH3+])(CC[NH3+])CC[NH3+] |
| Title of publication | Anion Binding by Protonated Forms of the Tripodal Ligand Tren |
| Authors of publication | Carla Bazzicalupi; Andrea Bencini; Antonio Bianchi; Andrea Danesi; Claudia Giorgi; Barbara Valtancoli |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2009 |
| Journal volume | 48 |
| Pages of publication | 2391 - 2398 |
| a | 8.778 ± 0.003 Å |
| b | 12.089 ± 0.009 Å |
| c | 14.546 ± 0.009 Å |
| α | 90° |
| β | 90.78 ± 0.04° |
| γ | 90° |
| Cell volume | 1543.4 ± 1.6 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0848 |
| Residual factor for significantly intense reflections | 0.0622 |
| Weighted residual factors for significantly intense reflections | 0.1745 |
| Weighted residual factors for all reflections included in the refinement | 0.1974 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.998 |
| Diffraction radiation wavelength | 0.71069 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. |
4301643.cif |
| 279403 | 2022-11-18 | cif/4/30/ (saulius@tasmanijos-velnias) Fixing corresponding author address in entries 4301643 and 4301644. |
4301643.cif |
| 179054 | 2016-03-22 | cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/16. |
4301643.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4301643.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4301643.cif |
| 30725 | 2011-11-21 | cif/4 Fixing a compound where hydrogen was regarded as ytrium (?) |
4301643.cif |
| 1054 | 2010-03-28 | cif/4/ Adding data extracted in Inorg-Chem-2009_01-10/ processing. |
4301643.cif |
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