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Information card for entry 4085441
Preview
Coordinates | 4085441.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C96 H48 B2 F40 O2 P2 Zr2 |
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Calculated formula | C96 H48 B2 F40 O2 P2 Zr2 |
SMILES | [B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(F)c(c(c(c1F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.C1C[P](c2ccccc2)(c2ccccc2)[Zr]23456789%10([O]1[Zr]1%11%12%13%14%15%16%17%18([O]9CC[P]1(c1ccccc1)c1ccccc1)([cH]1[cH]%14[cH]%13[cH]%12[cH]%111)[cH]1[cH]%15[cH]%16[cH]%17[cH]%181)([cH]1[cH]2[cH]3[cH]4[cH]%101)[cH]1[cH]5[cH]6[cH]7[cH]81.[B-](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F |
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 | 11.012 ± 0.0001 Å |
b | 12.0736 ± 0.0002 Å |
c | 17.1632 ± 0.0003 Å |
α | 104.845 ± 0.001° |
β | 98.118 ± 0.001° |
γ | 98.551 ± 0.001° |
Cell volume | 2142.52 ± 0.06 Å3 |
Cell temperature | 223 ± 2 K |
Ambient diffraction temperature | 223 ± 2 K |
Number of distinct elements | 7 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0442 |
Residual factor for significantly intense reflections | 0.0397 |
Weighted residual factors for significantly intense reflections | 0.1022 |
Weighted residual factors for all reflections included in the refinement | 0.1066 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
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/4085441.html
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