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Information card for entry 4089127
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 4089127.cif |
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Original paper (by DOI) | HTML |
Formula | C22 H31 N O W |
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Calculated formula | C22 H31 N O W |
SMILES | [c]12([c]3([c]4([c]5([c]1(C)[W]162345(C[CH]1=[CH]6c1ccccc1)(CCC)N=O)C)C)C)C |
Title of publication | Selective Functionalization of a Variety of Hydrocarbon C(sp3)‒H Bonds Initiated by Cp*W(NO)(CH2CMe3)(η3-CH2CHCHPh) |
Authors of publication | Wakeham, Russell J.; Baillie, Rhett A.; Patrick, Brian O.; Legzdins, Peter; Rosenfeld, Devon C. |
Journal of publication | Organometallics |
Year of publication | 2016 |
Journal volume | 36 |
Journal issue | 1 |
Pages of publication | 39 |
a | 30.0228 ± 0.0017 Å |
b | 8.4024 ± 0.0005 Å |
c | 16.0128 ± 0.0009 Å |
α | 90° |
β | 99.646 ± 0.002° |
γ | 90° |
Cell volume | 3982.3 ± 0.4 Å3 |
Cell temperature | 90 ± 2 K |
Ambient diffraction temperature | 90 ± 2 K |
Number of distinct elements | 5 |
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 | 0.0299 |
Residual factor for significantly intense reflections | 0.0287 |
Weighted residual factors for significantly intense reflections | 0.0688 |
Weighted residual factors for all reflections included in the refinement | 0.0692 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.242 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71069 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4089127.html
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Users of the data should acknowledge the original authors of the
structural data.