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Information card for entry 1550802
Preview
| Coordinates | 1550802.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C57 H96 N2 O8 Zr2 |
|---|---|
| Calculated formula | C57 H96 N2 O8 Zr2 |
| SMILES | c12c(cc(cc1C(C)(C)C)C(C)(C)C)C=[N]1CC[N]3=Cc4c(c(cc(c4)C(C)(C)C)C(C)(C)C)O[Zr]43([O](C(C)C)[Zr]1(O2)(OC(C)C)(OC(C)C)[O]4C(C)C)(OC(C)C)OC(C)C.c1(ccccc1)C |
| Title of publication | Salen complexes of zirconium and hafnium: synthesis, structural characterization and polymerization studies |
| Authors of publication | Mandal, Mrinmay; Ramkumar, Venkatachalam; Chakraborty, Debashis |
| Journal of publication | Polymer Chemistry |
| Year of publication | 2019 |
| Journal volume | 10 |
| Journal issue | 25 |
| Pages of publication | 3444 |
| a | 10.4865 ± 0.0003 Å |
| b | 30.3069 ± 0.0008 Å |
| c | 19.5427 ± 0.0005 Å |
| α | 90° |
| β | 101.042 ± 0.001° |
| γ | 90° |
| Cell volume | 6095.9 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0457 |
| Residual factor for significantly intense reflections | 0.0344 |
| Weighted residual factors for significantly intense reflections | 0.1127 |
| Weighted residual factors for all reflections included in the refinement | 0.1255 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.954 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1550802.cif |
| 225342 | 2019-11-08 | cif/ Updating files of 1550799, 1550800, 1550801, 1550802, 1550803, 1550804 Original log message: Adding full bibliography for 1550799--1550804.cif. |
1550802.cif |
| 214371 | 2019-03-27 | cif/ Adding structures of 1550799, 1550800, 1550801, 1550802, 1550803, 1550804 via cif-deposit CGI script. |
1550802.cif |
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Users of the data should acknowledge the original authors of the
structural data.