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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 |
|---|---|
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4070519.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4070519.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4070519.cif |
| 41962 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4070519 via cif-deposit CGI script. |
4070519.cif |
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