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Information card for entry 7019081
Preview
| Coordinates | 7019081.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H38 |
|---|---|
| Calculated formula | C27 H38 |
| SMILES | C1(C=C(c2ccccc12)C1CCCCC1)(C1CCCCC1)C1CCCCC1 |
| Title of publication | How big is a Cp? Cycloheptatrienyl zirconium complexes with bulky cyclopentadienyl and indenyl ligands. |
| Authors of publication | Glöckner, Andreas; Bauer, Heiko; Maekawa, Miyuki; Bannenberg, Thomas; Daniliuc, Constantin G.; Jones, Peter G.; Sun, Yu; Sitzmann, Helmut; Tamm, Matthias; Walter, Marc D. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2012 |
| Journal volume | 41 |
| Journal issue | 22 |
| Pages of publication | 6614 - 6624 |
| a | 11.5611 ± 0.0004 Å |
| b | 13.3654 ± 0.0004 Å |
| c | 13.8835 ± 0.0004 Å |
| α | 90° |
| β | 96.061 ± 0.002° |
| γ | 90° |
| Cell volume | 2133.27 ± 0.12 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 2 |
| 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 | 0.0598 |
| Residual factor for significantly intense reflections | 0.0376 |
| Weighted residual factors for significantly intense reflections | 0.0873 |
| Weighted residual factors for all reflections included in the refinement | 0.0912 |
| 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 |
|---|---|---|---|
| 301847 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/01/ Each referenced PubChem compound corresponds to the full crystal structure. |
7019081.cif |
| 288643 | 2024-01-03 | Changed data name '_iucr_refine_instructions' to '_iucr_refine_instructions_details' in multiple entries. |
7019081.cif |
| 179894 | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/90. |
7019081.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7019081.cif |
| 60433 | 2012-06-14 | cif/ Adding structures of 7019076, 7019077, 7019078, 7019079, 7019080, 7019081 via cif-deposit CGI script. |
7019081.cif |
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Users of the data should acknowledge the original authors of the
structural data.