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Information card for entry 7101200
Preview
Coordinates | 7101200.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C34 H39 N Ni O3 P2 |
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Calculated formula | C34 H39 N Ni O3 P2 |
SMILES | [Ni]12([P](CCCC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)OC(=O)CC2.N(C=O)(C)C |
Title of publication | A Key Step of the Formation of Acrylic Acid from CO~2~ and Ethylene: The Transformation of a Nickelalactone into a Nickel-acrylate Complex |
Authors of publication | Dirk Walther; Reinald Fischer; Helmar Gorls; Jens Langer; Astrid Malassa; Gavin Vaughan |
Journal of publication | Chemical Communications |
Year of publication | 2006 |
Journal issue | 23 |
a | 10.0133 ± 0.0009 Å |
b | 10.9437 ± 0.0009 Å |
c | 16.288 ± 0.0001 Å |
α | 82.934 ± 0.006° |
β | 72.9 ± 0.007° |
γ | 66.73 ± 0.008° |
Cell volume | 1567.1 ± 0.2 Å3 |
Cell temperature | 183 ± 2 K |
Ambient diffraction temperature | 183 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0991 |
Residual factor for significantly intense reflections | 0.0537 |
Weighted residual factors for significantly intense reflections | 0.1133 |
Weighted residual factors for all reflections included in the refinement | 0.1306 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
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/7101200.html
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