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Information card for entry 4064537
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Coordinates | 4064537.cif |
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Original paper (by DOI) | HTML |
Common name | Triptyphos, 1 in manuscript |
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Formula | C44 H32 P2 |
Calculated formula | C44 H32 P2 |
SMILES | P(c1ccccc1)(c1ccccc1)c1cccc2c1C1c3c(cccc3C2c2c1cccc2)P(c1ccccc1)c1ccccc1 |
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 | 14.3118 ± 0.0005 Å |
b | 19.9092 ± 0.0007 Å |
c | 11.4573 ± 0.0004 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 3264.6 ± 0.2 Å3 |
Cell temperature | 200 ± 2 K |
Ambient diffraction temperature | 200 ± 2 K |
Number of distinct elements | 3 |
Space group number | 62 |
Hermann-Mauguin space group symbol | P n m a |
Hall space group symbol | -P 2ac 2n |
Residual factor for all reflections | 0.099 |
Residual factor for significantly intense reflections | 0.0448 |
Weighted residual factors for significantly intense reflections | 0.0984 |
Weighted residual factors for all reflections included in the refinement | 0.117 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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