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Information card for entry 4065406
Preview
Coordinates | 4065406.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C25 H29 B10 N Zr |
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Calculated formula | C25 H29 B10 N Zr |
SMILES | [Zr]123456789%10([n]%11c(C2=C([C]2%12%13%14[C]%15%16%171[BH]1%182[BH]2%19%14[BH]%14%20%12[BH]%12%13%17[BH]%13%17%20[BH]%20%19%14[BH]%14%182[BH]2%151[BH]%16%12%13[BH]%17%20%142)c1ccccc1)cccc%11)([cH]1[cH]%10[cH]5[cH]4[cH]31)[cH]1[cH]6[cH]7[cH]8[cH]91 |
Title of publication | Reaction of a Zirconocene‒Carboryne Complex with Pyridines: Ligand C‒H Activation |
Authors of publication | Ren, Shikuo; Xie, Zuowei |
Journal of publication | Organometallics |
Year of publication | 2011 |
Journal volume | 30 |
Journal issue | 21 |
Pages of publication | 5953 |
a | 10.3747 ± 0.0012 Å |
b | 23.269 ± 0.003 Å |
c | 11.4809 ± 0.0012 Å |
α | 90° |
β | 108.179 ± 0.003° |
γ | 90° |
Cell volume | 2633.3 ± 0.5 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
Space group number | 7 |
Hermann-Mauguin space group symbol | P 1 c 1 |
Hall space group symbol | P -2yc |
Residual factor for all reflections | 0.1235 |
Residual factor for significantly intense reflections | 0.0603 |
Weighted residual factors for significantly intense reflections | 0.0999 |
Weighted residual factors for all reflections included in the refinement | 0.1261 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.997 |
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/4065406.html
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Users of the data should acknowledge the original authors of the
structural data.