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Information card for entry 4088094
Preview
| Coordinates | 4088094.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C138 H156 B2 F30 Fe2 N6 O8 |
|---|---|
| Calculated formula | C138 H156 B2 F30 Fe2 N6 O8 |
| SMILES | [B](C/C=C/C[B](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(c(c(c(c1F)F)F)F)F)(c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(c(c(c(c1F)F)F)F)F.CC1c2cccc3C(C)=[N](c4c(cccc4C(C)C)C(C)C)[Fe]([N]=1c1c(cccc1C(C)C)C(C)C)([n]23)([O]1CCCC1)[O]1CCCC1.C1CCCO1.C1CCCO1.CC1c2cccc3C(C)=[N](c4c(cccc4C(C)C)C(C)C)[Fe]([N]=1c1c(cccc1C(C)C)C(C)C)([n]23)([O]1CCCC1)[O]1CCCC1.C1CCCO1.C1CCCO1 |
| Title of publication | Synthesis and Electronic Structure of Iron Borate Betaine Complexes as a Route to Single-Component Iron Ethylene Oligomerization and Polymerization Catalysts |
| Authors of publication | Schaefer, Brian A.; Margulieux, Grant W.; Tiedemann, Margaret A.; Small, Brooke L.; Chirik, Paul J. |
| Journal of publication | Organometallics |
| Year of publication | 2015 |
| Journal volume | 34 |
| Journal issue | 23 |
| Pages of publication | 5615 |
| a | 14.38 ± 0.005 Å |
| b | 15.676 ± 0.005 Å |
| c | 17.063 ± 0.005 Å |
| α | 79.366 ± 0.005° |
| β | 71.927 ± 0.005° |
| γ | 77.544 ± 0.005° |
| Cell volume | 3542 ± 2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0536 |
| Residual factor for significantly intense reflections | 0.0511 |
| Weighted residual factors for significantly intense reflections | 0.1374 |
| Weighted residual factors for all reflections included in the refinement | 0.1391 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301831 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure. |
4088094.cif |
| 237260 | 2019-11-24 | cif/ Adding structures of 4088093, 4088094, 4088095, 4088096 via cif-deposit CGI script. |
4088094.cif |
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Users of the data should acknowledge the original authors of the
structural data.