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Information card for entry 7018223
Preview
| Coordinates | 7018223.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C54 H50 B2 Fe N18 |
|---|---|
| Calculated formula | C54 H50 B2 Fe N18 |
| SMILES | [BH]12n3c(nc(c4ccccc4)[n]3[Fe]34([n]5c(c6ccccc6)nc(C)n15)([n]1c(c5ccccc5)nc(C)n21)[n]1c(c2ccccc2)nc(C)n1[BH](n1c(C)nc(c2ccccc2)[n]31)n1c(C)nc(c2ccccc2)[n]41)C |
| Title of publication | Crowded bis ligand complexes of Ttz(Ph,Me) with first row transition metals rearrange due to ligand field effects: structural and electronic characterization (Ttz(Ph,Me) = tris(3-phenyl-5-methyl-1,2,4-triazolyl)borate). |
| Authors of publication | Oseback, Shannon N.; Shim, Sarah W.; Kumar, Mukesh; Greer, Samuel M.; Gardner, Sean R.; Lemar, Keisha M.; Degregory, Paul R.; Papish, Elizabeth T.; Tierney, David L.; Zeller, Matthias; Yap, Glenn P. A. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2012 |
| Journal volume | 41 |
| Journal issue | 9 |
| Pages of publication | 2774 - 2787 |
| a | 13.9034 ± 0.0004 Å |
| b | 13.9034 ± 0.0004 Å |
| c | 43.507 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 7283.4 ± 0.6 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 167 |
| Hermann-Mauguin space group symbol | R -3 c :H |
| Hall space group symbol | -R 3 2"c |
| Residual factor for all reflections | 0.0403 |
| Residual factor for significantly intense reflections | 0.0336 |
| Weighted residual factors for significantly intense reflections | 0.0858 |
| Weighted residual factors for all reflections included in the refinement | 0.091 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| 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. |
7018223.cif |
| 179886 | 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 7/01/82. |
7018223.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7018223.cif |
| 37690 | 2012-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 7018214, 7018215, 7018216, 7018217, 7018218, 7018219, 7018220, 7018221, 7018222, 7018223, 7018224 via cif-deposit CGI script. |
7018223.cif |
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