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Information card for entry 4073331
Preview
Coordinates | 4073331.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C36 H34 N2 Zr2 |
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Calculated formula | C36 H34 N2 Zr2 |
SMILES | C1(c2ccccc2[Zr]23456789%10([cH]%11[cH]2[cH]3[cH]4[cH]5%11)([N]=1[Zr]12345%11%12%13%14(c%15c(C(C)=[N]81)cccc%15)([cH]1[cH]2[cH]3[cH]4[cH]51)[cH]1[cH]%11[cH]%12[cH]%13[cH]%141)[cH]1[cH]6[cH]7[cH]9[cH]%101)C |
Title of publication | CC and CN Coupling of Nitriles Mediated by B(C6F5)3and Cp2ZrPh2 |
Authors of publication | Choukroun, Robert; Lorber, Christian; Vendier, Laure |
Journal of publication | Organometallics |
Year of publication | 2007 |
Journal volume | 26 |
Journal issue | 15 |
Pages of publication | 3784 |
a | 8.4275 ± 0.0004 Å |
b | 17.1273 ± 0.0008 Å |
c | 9.8083 ± 0.0005 Å |
α | 90° |
β | 100.015 ± 0.004° |
γ | 90° |
Cell volume | 1394.16 ± 0.12 Å3 |
Cell temperature | 180 ± 2 K |
Ambient diffraction temperature | 180 K |
Number of distinct elements | 4 |
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 | 0.0257 |
Residual factor for significantly intense reflections | 0.0221 |
Weighted residual factors for significantly intense reflections | 0.0552 |
Weighted residual factors for all reflections included in the refinement | 0.0564 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
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/4073331.html
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Users of the data should acknowledge the original authors of the
structural data.