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Information card for entry 1513702
Preview
| Coordinates | 1513702.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | tris(mu~2~-hydroxy)bis((1,4,7-trimethyl-1,4,7-triazacyclononane)- gallium(III)) bromide dichloromethane solvate |
|---|---|
| Formula | C21 H51 Br3 Cl6 Ga2 N6 O3 |
| Calculated formula | C21 H51 Br3 Cl6 Ga2 N6 O3 |
| SMILES | [Br-].[Br-].[Br-].[Ga]1234([OH][Ga]56([OH]1)([OH]2)[N]1(CC[N]6(CC[N]5(CC1)C)C)C)[N]1(CC[N]4(CC[N]3(CC1)C)C)C.ClCCl.ClCCl.ClCCl |
| Title of publication | Triaza-macrocyclic complexes of aluminium, gallium and indium halides: fast 18F and 19F incorporation via halide exchange under mild conditions in aqueous solution |
| Authors of publication | Bhalla, Rajiv; Darby, Christine; Levason, William; Luthra, Sajinder K.; McRobbie, Graeme; Reid, Gillian; Sanderson, George; Zhang, Wenjian |
| Journal of publication | Chemical Science |
| Year of publication | 2014 |
| Journal volume | 5 |
| Journal issue | 1 |
| Pages of publication | 381 |
| a | 12.979 ± 0.002 Å |
| b | 12.979 ± 0.002 Å |
| c | 13.565 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 1978.9 ± 0.7 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 176 |
| Hermann-Mauguin space group symbol | P 63/m |
| Hall space group symbol | -P 6c |
| Residual factor for all reflections | 0.0542 |
| Residual factor for significantly intense reflections | 0.0436 |
| Weighted residual factors for significantly intense reflections | 0.0912 |
| Weighted residual factors for all reflections included in the refinement | 0.097 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1513702.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1513702.cif |
| 105110 | 2014-03-11 | cif/ Adding structures of 1513694, 1513695, 1513696, 1513697, 1513698, 1513699, 1513700, 1513701, 1513702, 1513703 via cif-deposit CGI script. |
1513702.cif |
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