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Information card for entry 4310016
Preview
| Coordinates | 4310016.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C53 H54 B F20 N O5 Zr |
|---|---|
| Calculated formula | C53 H54 B F20 N O5 Zr |
| SMILES | [Zr]123(Oc4c(cc(cc4C[N]3(CC[O]1C)CC[O]2C)C(C)(C)C)C(C)(C)C)(OC(C)(C)C)OC(C)(C)C.[B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F |
| Title of publication | Group IV Complexes of a Tetradentate Amine Mono(phenolate) Ligand: a Second Side-Arm Donor Stabilizes Cationic Species |
| Authors of publication | Stanislav Groysman; Ekaterina Sergeeva; Israel Goldberg; Moshe Kol |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2005 |
| Journal volume | 44 |
| Pages of publication | 8188 - 8190 |
| a | 19.979 ± 0.0005 Å |
| b | 10.977 ± 0.0004 Å |
| c | 26.833 ± 0.0007 Å |
| α | 90° |
| β | 109.905 ± 0.002° |
| γ | 90° |
| Cell volume | 5533.2 ± 0.3 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1164 |
| Residual factor for significantly intense reflections | 0.0592 |
| Weighted residual factors for significantly intense reflections | 0.1447 |
| Weighted residual factors for all reflections included in the refinement | 0.1733 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.975 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301837 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
4310016.cif |
| 179139 | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/00. |
4310016.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4310016.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4310016.cif |
| 1526 | 2010-09-26 | cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming). |
4310016.cif |
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Users of the data should acknowledge the original authors of the
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