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Information card for entry 7107848
Preview
Coordinates | 7107848.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C56 H39 B Cl2 F20 P2 Zr |
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Calculated formula | C56 H39 B Cl2 F20 P2 Zr |
SMILES | [Zr]123456789([P](C)(C)C)(C(=C1C(=C)C)[P+](C)(c1ccccc1)c1ccccc1)([cH]1[cH]2[cH]3[cH]4[cH]51)[cH]1[cH]6[cH]7[cH]8[cH]91.[B-](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.C(Cl)Cl |
Title of publication | Reactions of a methylzirconocene cation with phosphinoalkynes: an alternative pathway for generating Cp2Zr(II) systems |
Authors of publication | Xin Xu; Roland Frohlich; Constantin G. Daniliuc; Gerald Kehr; Gerhard Erker |
Journal of publication | Chem.Commun. |
Year of publication | 2012 |
Journal volume | 48 |
Pages of publication | 6109 |
a | 19.0797 ± 0.0002 Å |
b | 14.5742 ± 0.0001 Å |
c | 39.3043 ± 0.0004 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 10929.4 ± 0.18 Å3 |
Cell temperature | 223 ± 2 K |
Ambient diffraction temperature | 223 ± 2 K |
Number of distinct elements | 7 |
Space group number | 29 |
Hermann-Mauguin space group symbol | P c a 21 |
Hall space group symbol | P 2c -2ac |
Residual factor for all reflections | 0.0639 |
Residual factor for significantly intense reflections | 0.05 |
Weighted residual factors for significantly intense reflections | 0.0964 |
Weighted residual factors for all reflections included in the refinement | 0.1046 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
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/7107848.html
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Users of the data should acknowledge the original authors of the
structural data.