Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1513696
Preview
| Coordinates | 1513696.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | trifluoro(1,4,7-trimethyl-1,4,7-triazonane-N,N'N")indium(III) |
|---|---|
| Formula | C9 H29 F3 In N3 O4 |
| Calculated formula | C9 H29 F3 In N3 O4 |
| SMILES | [In]12(F)(F)(F)[N]3(C)CC[N]1(C)CC[N]2(C)CC3.O.O.O.O |
| 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 | 6.8679 ± 0.001 Å |
| b | 20.187 ± 0.004 Å |
| c | 12.014 ± 0.002 Å |
| α | 90° |
| β | 99.482 ± 0.01° |
| γ | 90° |
| Cell volume | 1642.9 ± 0.5 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0254 |
| Residual factor for significantly intense reflections | 0.0219 |
| Weighted residual factors for significantly intense reflections | 0.0441 |
| Weighted residual factors for all reflections included in the refinement | 0.046 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.111 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 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. |
1513696.cif |
| 105110 | 2014-03-11 | cif/ Adding structures of 1513694, 1513695, 1513696, 1513697, 1513698, 1513699, 1513700, 1513701, 1513702, 1513703 via cif-deposit CGI script. |
1513696.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.