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Information card for entry 4065996
Preview
Coordinates | 4065996.cif |
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Original paper (by DOI) | HTML |
Formula | C44 H36 N6 Ni S2 |
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Calculated formula | C44 H36 N6 Ni S2 |
SMILES | c1(ccccc1)CN1C(=[Ni](N=C=S)(=C2N(c3ccccc3N2Cc2ccccc2)Cc2ccccc2)N=C=S)N(c2c1cccc2)Cc1ccccc1 |
Title of publication | Synthesis ofcis- andtrans-Diisothiocyanato−Bis(NHC) Complexes of Nickel(II) and Applications in the Kumada−Corriu Reaction |
Authors of publication | Jothibasu, Ramasamy; Huang, Kuo-Wei; Huynh, Han Vinh |
Journal of publication | Organometallics |
Year of publication | 2010 |
Journal volume | 29 |
Journal issue | 17 |
Pages of publication | 3746 |
a | 12.6333 ± 0.0011 Å |
b | 18.7005 ± 0.0016 Å |
c | 8.4257 ± 0.0007 Å |
α | 90° |
β | 106.05 ± 0.002° |
γ | 90° |
Cell volume | 1913 ± 0.3 Å3 |
Cell temperature | 223 ± 2 K |
Ambient diffraction temperature | 223 ± 2 K |
Number of distinct elements | 5 |
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 | 0.0784 |
Residual factor for significantly intense reflections | 0.0541 |
Weighted residual factors for significantly intense reflections | 0.1208 |
Weighted residual factors for all reflections included in the refinement | 0.1313 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4065996.html
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