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Information card for entry 4082771
Preview
Coordinates | 4082771.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C66 H56 O2 Zr |
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Calculated formula | C66 H56 O2 Zr |
SMILES | [Zr]123456789%10(OC(C([c]%111[cH]2[cH]3[cH]4[cH]5%11)(c1ccc(cc1)C)c1ccc(cc1)C)(c1ccccc1)c1ccccc1)OC(C([c]16[cH]%10[cH]9[cH]8[cH]71)(c1ccc(cc1)C)c1ccc(cc1)C)(c1ccccc1)c1ccccc1 |
Title of publication | Synthesis and Reactivity of Bis(η5:η1-pentafulvene)zirconium Complexes |
Authors of publication | Ebert, Hanna; Timmermann, Vanessa; Oswald, Tim; Saak, Wolfgang; Schmidtmann, Marc; Friedemann, Marion; Haase, Detlev; Beckhaus, Rüdiger |
Journal of publication | Organometallics |
Year of publication | 2014 |
Journal volume | 33 |
Journal issue | 6 |
Pages of publication | 1440 |
a | 9.4733 ± 0.0002 Å |
b | 9.7913 ± 0.0002 Å |
c | 14.0972 ± 0.0003 Å |
α | 87.915 ± 0.001° |
β | 70.665 ± 0.001° |
γ | 76.805 ± 0.001° |
Cell volume | 1200.18 ± 0.04 Å3 |
Cell temperature | 153 ± 2 K |
Ambient diffraction temperature | 153 ± 2 K |
Number of distinct elements | 4 |
Space group number | 1 |
Hermann-Mauguin space group symbol | P 1 |
Hall space group symbol | P 1 |
Residual factor for all reflections | 0.0422 |
Residual factor for significantly intense reflections | 0.0343 |
Weighted residual factors for significantly intense reflections | 0.0673 |
Weighted residual factors for all reflections included in the refinement | 0.07 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4082771.html
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Users of the data should acknowledge the original authors of the
structural data.