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Information card for entry 4071164
Preview
Coordinates | 4071164.cif |
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Original paper (by DOI) | HTML |
Formula | C66 H52 Br2 N4 Ni |
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Calculated formula | C66 H52 Br2 N4 Ni |
SMILES | C1(N(c2ccccc2N1C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)=[Ni](Br)(=C1N(c2ccccc2N1C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)Br |
Title of publication | Anagostic Interactions and Catalytic Activities of Sterically Bulky Benzannulated N-Heterocyclic Carbene Complexes of Nickel(II) |
Authors of publication | Huynh, Han Vinh; Wong, Ling Rong; Ng, Pearly Shuyi |
Journal of publication | Organometallics |
Year of publication | 2008 |
Journal volume | 27 |
Journal issue | 10 |
Pages of publication | 2231 |
a | 10.8585 ± 0.0006 Å |
b | 15.3435 ± 0.0009 Å |
c | 15.6337 ± 0.0008 Å |
α | 90° |
β | 90.693 ± 0.002° |
γ | 90° |
Cell volume | 2604.5 ± 0.2 Å3 |
Cell temperature | 295 ± 2 K |
Ambient diffraction temperature | 295 ± 2 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 | 0.1073 |
Residual factor for significantly intense reflections | 0.06 |
Weighted residual factors for significantly intense reflections | 0.1228 |
Weighted residual factors for all reflections included in the refinement | 0.1394 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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