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Information card for entry 7104997
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 7104997.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C42 H42 B F10 N Si2 Zr |
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Calculated formula | C42 H42 B F10 N Si2 Zr |
SMILES | [Zr]123456789(N=C(C%10C(C=C1[Si](C)(C)C)([B]%10(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)[Si](C)(C)C)C)([c]1([cH]2[cH]3[cH]4[cH]51)C)[c]1([cH]6[cH]7[cH]8[cH]91)C.c1ccccc1 |
Title of publication | Nitrile insertion into a boryl-substituted five-membered zirconacycloallenoid: unexpected formation of a zwitterionic boratirane product. |
Authors of publication | Ugolotti, Juri; Kehr, Gerald; Fröhlich, Roland; Grimme, Stefan; Erker, Gerhard |
Journal of publication | Chemical communications (Cambridge, England) |
Year of publication | 2009 |
Journal issue | 43 |
Pages of publication | 6572 - 6573 |
a | 10.9479 ± 0.0002 Å |
b | 10.8207 ± 0.0002 Å |
c | 35.229 ± 0.0005 Å |
α | 90° |
β | 91.172 ± 0.001° |
γ | 90° |
Cell volume | 4172.49 ± 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 | 0.0715 |
Residual factor for significantly intense reflections | 0.0447 |
Weighted residual factors for significantly intense reflections | 0.11 |
Weighted residual factors for all reflections included in the refinement | 0.1275 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
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/7104997.html
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Users of the data should acknowledge the original authors of the
structural data.