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Information card for entry 4070477
Preview
| Coordinates | 4070477.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H14 Zr |
|---|---|
| Calculated formula | C13 H14 Zr |
| SMILES | [CH]12=[CH]3[CH]4=[CH]5[CH]6=[CH]7C1[Zr]189%10234567[cH]2[c]%10([cH]9[cH]8[cH]12)C |
| Title of publication | A New Versatile Approach to Substituted Cyclopentadienyl−Cycloheptatrienyl Complexes of Zirconium (Trozircenes) |
| Authors of publication | Glöckner, Andreas; Tamm, Matthias; Arif, Atta M.; Ernst, Richard D. |
| Journal of publication | Organometallics |
| Year of publication | 2009 |
| Journal volume | 28 |
| Journal issue | 24 |
| Pages of publication | 7041 |
| a | 11.5011 ± 0.0004 Å |
| b | 8.2266 ± 0.0003 Å |
| c | 12.4493 ± 0.0005 Å |
| α | 90° |
| β | 113.647 ± 0.002° |
| γ | 90° |
| Cell volume | 1078.99 ± 0.07 Å3 |
| Cell temperature | 150 ± 1 K |
| Ambient diffraction temperature | 150 ± 1 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/a 1 |
| Hall space group symbol | -P 2yab |
| Residual factor for all reflections | 0.0341 |
| Residual factor for significantly intense reflections | 0.0283 |
| Weighted residual factors for significantly intense reflections | 0.067 |
| Weighted residual factors for all reflections included in the refinement | 0.0706 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.104 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178593 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/04. |
4070477.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4070477.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4070477.cif |
| 40733 | 2012-03-08 | ../uploads/cif-deposit/cod/cif Adding structures of 4070477, 4070478, 4070479, 4070480, 4070481, 4070482 via cif-deposit CGI script. |
4070477.cif |
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Users of the data should acknowledge the original authors of the
structural data.