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Information card for entry 7038183
Preview
Coordinates | 7038183.cif |
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Original paper (by DOI) | HTML |
Formula | C36 H45 Br N2 Ni |
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Calculated formula | C36 H45 Br N2 Ni |
SMILES | Br[Ni]1234([cH]5[cH]1[cH]2[cH]3[cH]45)=C1N(CCCCCN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.c1(ccccc1)C |
Title of publication | Half-sandwich nickel complexes with ring-expanded NHC ligands - synthesis, structure and catalytic activity in Kumada-Tamao-Corriu coupling. |
Authors of publication | Banach, Ł; Guńka, P A; Buchowicz, W. |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2016 |
Journal volume | 45 |
Journal issue | 21 |
Pages of publication | 8688 - 8692 |
a | 12.6839 ± 0.0005 Å |
b | 18.2498 ± 0.0004 Å |
c | 14.5659 ± 0.0004 Å |
α | 90° |
β | 112.894 ± 0.004° |
γ | 90° |
Cell volume | 3106.09 ± 0.19 Å3 |
Cell temperature | 120.02 ± 0.1 K |
Ambient diffraction temperature | 120 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0512 |
Residual factor for significantly intense reflections | 0.0362 |
Weighted residual factors for significantly intense reflections | 0.0839 |
Weighted residual factors for all reflections included in the refinement | 0.0931 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
Diffraction radiation probe | x-ray |
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/7038183.html
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