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Information card for entry 4113102
Preview
Coordinates | 4113102.cif |
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Original paper (by DOI) | HTML |
Formula | C13 H16 Br2 Zr |
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Calculated formula | C13 H16 Br2 Zr |
SMILES | [Zr]12345678(Br)(Br)([CH]9=[CH]1[CH]2=[CH]3C4C9(C)C)[cH]1[cH]5[cH]6[cH]7[cH]81 |
Title of publication | Pentadienyls vs Cyclopentadienyls and Reversal of Metal-Ligand Bonding Affinity with Metal Oxidation State: Synthesis, Molecular Structures, and Electronic Structures of High-Valent Zirconium Pentadienyl Complexes |
Authors of publication | Asha Rajapakshe; Nadine E. Gruhn; Dennis L. Lichtenberger; Rehan Basta; Atta M. Arif; Richard D. Ernst |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2004 |
Journal volume | 126 |
Pages of publication | 14105 - 14116 |
a | 6.8198 ± 0.0003 Å |
b | 9.4658 ± 0.0007 Å |
c | 11.7016 ± 0.0008 Å |
α | 91.077 ± 0.003° |
β | 103.919 ± 0.004° |
γ | 104.246 ± 0.004° |
Cell volume | 708.22 ± 0.08 Å3 |
Cell temperature | 150 ± 1 K |
Ambient diffraction temperature | 150 ± 1 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0766 |
Residual factor for significantly intense reflections | 0.0573 |
Weighted residual factors for significantly intense reflections | 0.1539 |
Weighted residual factors for all reflections included in the refinement | 0.1683 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.088 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4113102.html
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