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Information card for entry 4067687
Preview
Coordinates | 4067687.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C39 H40 Mo P2 |
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Calculated formula | C39 H40 Mo P2 |
SMILES | [Mo]1234567([P](c8ccccc8)(c8ccccc8)CC[P]1(c1ccccc1)c1ccccc1)([CH]1=[CH]2C3[CH]4=[CH]5[CH]6=[CH]71)C#CC(C)(C)C |
Title of publication | Spectroscopic Properties and Electronic Structure of the Cycloheptatrienyl Molybdenum Alkynyl Complexes [Mo(C\τb CR)(Ph2PCH2CH2PPh2)(η-C7H7)]n+(n= 0 or 1; R =But, Fc, CO2Me, or C6H4-4-X, X = NH2, OMe, Me, H, CHO, CO2Me) |
Authors of publication | Brown, Neil J.; Collison, David; Edge, Ruth; Fitzgerald, Emma C.; Helliwell, Madeleine; Howard, Judith A. K.; Lancashire, Hannah N.; Low, Paul J.; McDouall, Joseph J. W.; Raftery, James; Smith, Charlene A.; Yufit, Dmitry S.; Whiteley, Mark W. |
Journal of publication | Organometallics |
Year of publication | 2010 |
Journal volume | 29 |
Journal issue | 5 |
Pages of publication | 1261 |
a | 9.4042 ± 0.0005 Å |
b | 10.0595 ± 0.0005 Å |
c | 17.0911 ± 0.0009 Å |
α | 89.546 ± 0.001° |
β | 88.061 ± 0.001° |
γ | 82.437 ± 0.001° |
Cell volume | 1601.85 ± 0.14 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0264 |
Residual factor for significantly intense reflections | 0.0243 |
Weighted residual factors for significantly intense reflections | 0.0614 |
Weighted residual factors for all reflections included in the refinement | 0.0627 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
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/4067687.html
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Users of the data should acknowledge the original authors of the
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