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Information card for entry 4070518
Preview
| Coordinates | 4070518.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H35 B F4 Mo O7 P2 |
|---|---|
| Calculated formula | C22 H35 B F4 Mo O7 P2 |
| SMILES | [Mo]123456([P](OC)(OC)OC)([P](OC)(OC)OC)([CH]7=[CH]1[CH]2=[CH]3C4[CH]5=[CH]67)=C=Cc1ccccc1.[B](F)(F)(F)[F-].OC |
| 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 | 10.5384 ± 0.0014 Å |
| b | 13.0298 ± 0.0017 Å |
| c | 20.266 ± 0.003 Å |
| α | 90° |
| β | 93.439 ± 0.002° |
| γ | 90° |
| Cell volume | 2777.8 ± 0.7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| 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 | 0.0492 |
| Residual factor for significantly intense reflections | 0.0343 |
| Weighted residual factors for significantly intense reflections | 0.073 |
| Weighted residual factors for all reflections included in the refinement | 0.078 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178594 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/05. |
4070518.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4070518.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4070518.cif |
| 41961 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4070518 via cif-deposit CGI script. |
4070518.cif |
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