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Information card for entry 4117477
Preview
Coordinates | 4117477.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C49 H52 B10 Ni P2 |
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Calculated formula | C49 H52 B10 Ni P2 |
SMILES | [Ni]12([P](c3ccccc3)(c3ccccc3)CC[P]1(c1ccccc1)c1ccccc1)[C]1345[C]678(C(=C2c2ccccc2)c2ccccc2)[BH]291[BH]1%106[BH]6%117[BH]738[BH]38%11[BH]%11%106[BH]691[BH]142[BH]573[BH]8%1161.c1(ccccc1)C |
Title of publication | Transition-Metal-Promoted or -Catalyzed Exocyclic Alkyne Insertion via Zirconacyclopentene with Carborane Auxiliary: Formation of Symmetric or Unsymmetric Benzocarboranes |
Authors of publication | Shikuo Ren; Zaozao Qiu; Zuowei Xie |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2012 |
Journal volume | 134 |
Pages of publication | 3242 - 3254 |
a | 11.068 ± 0.016 Å |
b | 21.3 ± 0.03 Å |
c | 20.99 ± 0.03 Å |
α | 90° |
β | 90.45 ± 0.03° |
γ | 90° |
Cell volume | 4948 ± 12 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 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 | 0.1029 |
Residual factor for significantly intense reflections | 0.0578 |
Weighted residual factors for significantly intense reflections | 0.1484 |
Weighted residual factors for all reflections included in the refinement | 0.1796 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.008 |
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/4117477.html
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