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Information card for entry 4070519
Preview
Coordinates | 4070519.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C48.25 H41.5 Cl0.5 F6 Mo P3 |
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Calculated formula | C48.25 H41 Cl0.5 F6 Mo P3 |
Title of publication | Metallacumulenylidene Complexes in the Cycloheptatrienyl Molybdenum Series [Mo{(C)nCR2}L2(η-C7H7)]+(n= 0−2; L2= P-Donor Ligand). X-ray Crystal Structures of [Mo{CC(H)Ph}{P(OMe)3}2(η-C7H7)][BF4] and [Mo(CCCPh2)(dppe)(η-C7H7)][PF6] and DFT Investigation of Cumulenylidene Ligand Orientations |
Authors of publication | Grime, Richard W.; Helliwell, Madeleine; Hussain, Zaffar I.; Lancashire, Hannah N.; Mason, Christopher R.; McDouall, Joseph J. W.; Mydlowski, Christopher M.; Whiteley, Mark W. |
Journal of publication | Organometallics |
Year of publication | 2008 |
Journal volume | 27 |
Journal issue | 5 |
Pages of publication | 857 |
a | 11.526 ± 0.0008 Å |
b | 17.7669 ± 0.0013 Å |
c | 20.4687 ± 0.0015 Å |
α | 90° |
β | 99.621 ± 0.001° |
γ | 90° |
Cell volume | 4132.7 ± 0.5 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 6 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0602 |
Residual factor for significantly intense reflections | 0.0483 |
Weighted residual factors for significantly intense reflections | 0.1247 |
Weighted residual factors for all reflections included in the refinement | 0.1326 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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