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Information card for entry 4350682
Preview
| Coordinates | 4350682.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | TpPh2Fe(2,6-dichlorophenolate) |
|---|---|
| Chemical name | 1 |
| Formula | C51 H37 B Cl2 Fe N6 O |
| Calculated formula | C51 H37 B Cl2 Fe N6 O |
| SMILES | [Fe]123([Cl]c4c(O1)c(Cl)ccc4)[n]1n([BH](n4[n]2c(cc4c2ccccc2)c2ccccc2)n2[n]3c(cc2c2ccccc2)c2ccccc2)c(cc1c1ccccc1)c1ccccc1 |
| Title of publication | Structural and spectroscopic characterization of iron(II), cobalt(II), and nickel(II) ortho-dihalophenolate complexes: insights into metal-halogen secondary bonding. |
| Authors of publication | Machonkin, Timothy E.; Boshart, Monica D.; Schofield, Jeremy A.; Rodriguez, Meghan M.; Grubel, Katarzyna; Rokhsana, Dalia; Brennessel, William W.; Holland, Patrick L. |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2014 |
| Journal volume | 53 |
| Journal issue | 18 |
| Pages of publication | 9837 - 9848 |
| a | 12.305 ± 0.002 Å |
| b | 14.638 ± 0.003 Å |
| c | 15.082 ± 0.003 Å |
| α | 64.193 ± 0.003° |
| β | 84.138 ± 0.004° |
| γ | 71.675 ± 0.004° |
| Cell volume | 2319.7 ± 0.8 Å3 |
| Cell temperature | 100 ± 0.5 K |
| Ambient diffraction temperature | 100 ± 0.5 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1107 |
| Residual factor for significantly intense reflections | 0.0563 |
| Weighted residual factors for significantly intense reflections | 0.117 |
| Weighted residual factors for all reflections included in the refinement | 0.1356 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.873 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301841 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/35/ Each referenced PubChem compound corresponds to the full crystal structure. |
4350682.cif |
| 239985 | 2019-11-25 | cif/ Adding structures of 4350682, 4350683, 4350684, 4350685, 4350686, 4350687 via cif-deposit CGI script. |
4350682.cif |
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Users of the data should acknowledge the original authors of the
structural data.