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Information card for entry 4064543
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Coordinates | 4064543.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | (Rucaphos)Ni(C4H7)CN, 16a in manuscript |
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Formula | C53 H55 N Ni O2 P2 |
Calculated formula | C53 H55 N Ni O2 P2 |
Title of publication | Highly Efficient Nickel-Catalyzed 2-Methyl-3-butenenitrile Isomerization: Applications and Mechanistic Studies Employing the TTP Ligand Family |
Authors of publication | Tauchert, Michael E.; Warth, Daniel C. M.; Braun, Sebastian M.; Gruber, Irene; Ziesak, Alexandra; Rominger, Frank; Hofmann, Peter |
Journal of publication | Organometallics |
Year of publication | 2011 |
Journal volume | 30 |
Journal issue | 10 |
Pages of publication | 2790 |
a | 33.9156 ± 0.0005 Å |
b | 13.0276 ± 0.0002 Å |
c | 25.7532 ± 0.0001 Å |
α | 90° |
β | 129.098 ± 0.001° |
γ | 90° |
Cell volume | 8830.7 ± 0.2 Å3 |
Cell temperature | 200 ± 2 K |
Ambient diffraction temperature | 200 ± 2 K |
Number of distinct elements | 6 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.1054 |
Residual factor for significantly intense reflections | 0.0667 |
Weighted residual factors for significantly intense reflections | 0.1764 |
Weighted residual factors for all reflections included in the refinement | 0.1997 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.108 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
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