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Information card for entry 7018385
Preview
| Coordinates | 7018385.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | [7-Methyl-2,4,9-tris-(6-bromopyridin-2-yl)-1,3,5-triaza-tricyclo- [3.3.1.1^3,7^]decanonium] tetrafluoroborate |
|---|---|
| Formula | C23 H22 B Br3 F4 N6 |
| Calculated formula | C23 H22 B Br3 F4 N6 |
| SMILES | [NH+]12[C@H](N3C(N([C@H]1c1nc(ccc1)Br)CC(C2)(C3)C)c1nc(ccc1)Br)c1nc(ccc1)Br.[B](F)(F)(F)[F-] |
| Title of publication | Iron(ii) complexes of new hexadentate 1,1,1-tris-(iminomethyl)ethane podands, and their 7-methyl-1,3,5-triazaadamantane rearrangement products. |
| Authors of publication | Diener, Sara A.; Santoro, Amedeo; Kilner, Colin A.; Loughrey, Jonathan J.; Halcrow, Malcolm A. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2012 |
| Journal volume | 41 |
| Journal issue | 13 |
| Pages of publication | 3731 - 3739 |
| a | 13.3839 ± 0.001 Å |
| b | 8.7025 ± 0.0007 Å |
| c | 23.2274 ± 0.0016 Å |
| α | 90° |
| β | 92.921 ± 0.003° |
| γ | 90° |
| Cell volume | 2701.9 ± 0.4 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0611 |
| Residual factor for significantly intense reflections | 0.0366 |
| Weighted residual factors for significantly intense reflections | 0.08 |
| Weighted residual factors for all reflections included in the refinement | 0.0885 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301847 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/01/ Each referenced PubChem compound corresponds to the full crystal structure. |
7018385.cif |
| 179887 | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/83. |
7018385.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7018385.cif |
| 52091 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 7018384, 7018385, 7018386, 7018387, 7018388 via cif-deposit CGI script. |
7018385.cif |
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