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Information card for entry 7006390
Preview
| Coordinates | 7006390.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 02278 |
|---|---|
| Formula | C45 H38 B2 Fe N6 |
| Calculated formula | C45 H38 B2 Fe N6 |
| SMILES | [BH]12n3c(cc(c4ccccc4)[n]3[Fe]34([H][BH]([H]3)[H]4)([n]3c(cc(c4ccccc4)n13)c1ccccc1)[n]1c(cc(c3ccccc3)n21)c1ccccc1)c1ccccc1 |
| Title of publication | High-spin and low-spin iron(II) complexes with facially-coordinated borohydride ligands. |
| Authors of publication | Mehn, Mark P.; Brown, Steven D.; Paine, Tapan K.; Brennessel, William W.; Cramer, Christopher J.; Peters, Jonas C.; Que, Jr, Lawrence |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2006 |
| Journal issue | 10 |
| Pages of publication | 1347 - 1351 |
| a | 16.185 ± 0.001 Å |
| b | 16.185 ± 0.001 Å |
| c | 25.833 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 5860.4 ± 0.9 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 161 |
| Hermann-Mauguin space group symbol | R 3 c :H |
| Hall space group symbol | R 3 -2"c |
| Residual factor for all reflections | 0.0357 |
| Residual factor for significantly intense reflections | 0.0281 |
| Weighted residual factors for significantly intense reflections | 0.0621 |
| Weighted residual factors for all reflections included in the refinement | 0.0648 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301846 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/00/ Each referenced PubChem compound corresponds to the full crystal structure. |
7006390.cif |
| 179767 | 2016-03-25 | cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/63. |
7006390.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7006390.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7006390.cif |
| 1504 | 2010-09-08 | cif/7/ Adding data extracted from RSC 2005 and 2006 year publications. |
7006390.cif |
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