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Information card for entry 4501457
Preview
| Coordinates | 4501457.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C35 H46 Hf N4 O S |
|---|---|
| Calculated formula | C35 H46 Hf N4 O S |
| SMILES | [Hf]12(Oc3ccccc3c3[n]1c(sc3)C(N2c1c(cccc1C(C)C)C(C)C)c1c(cc(cc1C)C)C)(N(C)C)N(C)C |
| Title of publication | High-Throughput Discovery and Optimization of Hafnium Heteroaryl-amido Catalysts for the Isospecific Polymerization of Propylene |
| Authors of publication | Diamond, Gary M.; Hall, Keith A.; LaPointe, Anne M.; Leclerc, Margarete K.; Longmire, James; Shoemaker, James A. W.; Sun, Pu |
| Journal of publication | ACS Catalysis |
| Year of publication | 2011 |
| Journal volume | 1 |
| Journal issue | 8 |
| Pages of publication | 887 |
| a | 14.4153 ± 0.0019 Å |
| b | 14.2346 ± 0.0019 Å |
| c | 16.653 ± 0.002 Å |
| α | 90° |
| β | 98.959 ± 0.003° |
| γ | 90° |
| Cell volume | 3375.4 ± 0.8 Å3 |
| Cell temperature | 243 ± 2 K |
| Ambient diffraction temperature | 243 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0464 |
| Residual factor for significantly intense reflections | 0.0301 |
| Weighted residual factors for significantly intense reflections | 0.0731 |
| Weighted residual factors for all reflections included in the refinement | 0.0782 |
| 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 |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4501457.cif |
| 179545 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/14. |
4501457.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4501457.cif |
| 35002 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 4501457 via cif-deposit CGI script. |
4501457.cif |
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Users of the data should acknowledge the original authors of the
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