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Information card for entry 4067688
Preview
| Coordinates | 4067688.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C37 H34 Mo O2 P2 |
|---|---|
| Calculated formula | C37 H34 Mo O2 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(=O)OC |
| 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 | 8.4986 ± 0.0013 Å |
| b | 18.382 ± 0.003 Å |
| c | 19.712 ± 0.003 Å |
| α | 90° |
| β | 95.361 ± 0.002° |
| γ | 90° |
| Cell volume | 3066 ± 0.8 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0308 |
| Residual factor for significantly intense reflections | 0.0276 |
| Weighted residual factors for significantly intense reflections | 0.0708 |
| Weighted residual factors for all reflections included in the refinement | 0.0726 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178567 (current) | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/76. |
4067688.cif |
| 132580 | 2015-02-28 | cif/4/06/76/ (antanas@koala.ibt.lt) Removing trailing text from the '_refine_diff_density_rms' tag value for CIF 4067688 after consulting the original CIF source. |
4067688.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4067688.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4067688.cif |
| 34265 | 2012-02-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4067687, 4067688, 4067689, 4067690, 4067691, 4067692 via cif-deposit CGI script. |
4067688.cif |
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Users of the data should acknowledge the original authors of the
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