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Information card for entry 4085444
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 4085444.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C57 H34 B F20 O2 P Zr |
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Calculated formula | C57 H34 B F20 O2 P Zr |
SMILES | [Zr]123456789(OC(C[P+](C(O1)c1ccccc1)(c1ccccc1)c1ccccc1)(C)C)([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 |
Title of publication | Frustrated Lewis Pair Behavior of [Cp2ZrOCR2CH2PPh2]+Cations |
Authors of publication | Xu, Xin; Kehr, Gerald; Daniliuc, Constantin G.; Erker, Gerhard |
Journal of publication | Organometallics |
Year of publication | 2015 |
Journal volume | 34 |
Journal issue | 11 |
Pages of publication | 2655 |
a | 19.8948 ± 0.0003 Å |
b | 16.1819 ± 0.0002 Å |
c | 17.3923 ± 0.0002 Å |
α | 90° |
β | 112.264 ± 0.001° |
γ | 90° |
Cell volume | 5181.77 ± 0.12 Å3 |
Cell temperature | 223 ± 2 K |
Ambient diffraction temperature | 223 ± 2 K |
Number of distinct elements | 7 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0779 |
Residual factor for significantly intense reflections | 0.0575 |
Weighted residual factors for significantly intense reflections | 0.1053 |
Weighted residual factors for all reflections included in the refinement | 0.1167 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.103 |
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/4085444.html
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Users of the data should acknowledge the original authors of the
structural data.