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Information card for entry 4065404
Preview
Coordinates | 4065404.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C23 H33 B10 N Zr |
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Calculated formula | C23 H33 B10 N Zr |
SMILES | [Zr]123456789([n]%10c9cccc%10C#CCCCC)([C]9%10%11%12[CH]%13%14%15[BH]%16%179[BH]9%18%10[BH]%10%19%11[BH]%11%12%13[BH]%12%13%19[BH]%19%18%10[BH]%10%179[BH]9%14%16[BH]%15%11%12[BH]%13%19%109)([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[cH]5[cH]6[cH]7[cH]81 |
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 | 12.8057 ± 0.0004 Å |
b | 28.1392 ± 0.0008 Å |
c | 8.4877 ± 0.0002 Å |
α | 90° |
β | 120.85° |
γ | 90° |
Cell volume | 2625.74 ± 0.13 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 5 |
Space group number | 9 |
Hermann-Mauguin space group symbol | C 1 c 1 |
Hall space group symbol | C -2yc |
Residual factor for all reflections | 0.03 |
Residual factor for significantly intense reflections | 0.0263 |
Weighted residual factors for significantly intense reflections | 0.0666 |
Weighted residual factors for all reflections included in the refinement | 0.0702 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
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/4065404.html
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Users of the data should acknowledge the original authors of the
structural data.