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Information card for entry 4113804
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Coordinates | 4113804.cif |
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Original paper (by DOI) | HTML |
Common name | Cp*Mo(NO)(=CHCMe3)(NC5H5) (8) |
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Chemical name | Molybdenum,(2,2-dimethylpropylidene)nitrosyl [(5-.eta.)pentamethylcyclopentadienyl](pyridine) |
Formula | C20 H30 Mo N2 O |
Calculated formula | C20 H30 Mo N2 O |
SMILES | [Mo]1234([n]5ccccc5)(N=O)(=CC(C)(C)C)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C |
Title of publication | Intermolecular Activation of Hydrocarbon C-H Bonds under Ambient Conditions by 16-Electron Neopentylidene and Benzyne Complexes of Molybdenum |
Authors of publication | Kenji Wada; Craig B. Pamplin; Peter Legzdins; Brian O. Patrick; Irina Tsyba; Robert Bau |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2003 |
Journal volume | 125 |
Pages of publication | 7035 - 7048 |
a | 8.372 ± 0.004 Å |
b | 8.944 ± 0.005 Å |
c | 14.795 ± 0.008 Å |
α | 81.399 ± 0.009° |
β | 79.463 ± 0.008° |
γ | 69.442 ± 0.008° |
Cell volume | 1015.4 ± 0.9 Å3 |
Cell temperature | 160 ± 2 K |
Ambient diffraction temperature | 160 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0518 |
Residual factor for significantly intense reflections | 0.0473 |
Weighted residual factors for significantly intense reflections | 0.1191 |
Weighted residual factors for all reflections included in the refinement | 0.123 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
Diffraction radiation wavelength | 0.71073 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/4113804.html
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Users of the data should acknowledge the original authors of the
structural data.