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Information card for entry 8102657
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| Coordinates | 8102657.cif |
|---|---|
| External links | PubChem |
| Chemical name | 1,1-Bis(pentamethylcyclopentadienyl)-(4,4'-di-<i>tert</i>-butyl-bipyridyl)- hafnium(IV) hexane solvate, C~38~H~54~HfN~2~ . 0.5C~6~H~14~ |
|---|---|
| Formula | C41 H61 Hf N2 |
| Calculated formula | C41 H61 Hf N2 |
| Title of publication | Crystal structure of bis(pentamethylcyclopentadienyl)-(4,4'-di-tert-butylbipyridyl)hafnium(IV) — hexane (1:0.5), Hf(C10H15)2(C18H24N2) · 0.5C6H14 |
| Authors of publication | Torsten Beweries; Anke Spannenberg; Uwe Rosenthal |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2010 |
| Journal volume | 225 |
| Journal issue | 1 |
| Pages of publication | 188 |
| a | 13.441 ± 0.0004 Å |
| b | 13.9983 ± 0.0006 Å |
| c | 21.1996 ± 0.0008 Å |
| α | 90° |
| β | 98.144 ± 0.003° |
| γ | 90° |
| Cell volume | 3948.5 ± 0.3 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0671 |
| Residual factor for significantly intense reflections | 0.0505 |
| Weighted residual factors for significantly intense reflections | 0.1159 |
| Weighted residual factors for all reflections included in the refinement | 0.1206 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8102657.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8102657.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102657.cif |
| 13396 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102657 via cif-deposit CGI script. |
8102657.cif |
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