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Information card for entry 2236689
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| Coordinates | 2236689.cif |
|---|---|
| Structure factors | 2236689.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>trans</i>-Acetyldicarbonyl(η^5^- cyclopentadienyl)(methyldiphenylphosphane)molybdenum(II) |
|---|---|
| Formula | C22 H21 Mo O3 P |
| Calculated formula | C22 H21 Mo O3 P |
| SMILES | [Mo]1234([P](C)(c5ccccc5)c5ccccc5)([cH]5[cH]1[cH]2[cH]3[cH]45)(C(=O)C)(C#[O])C#[O] |
| Title of publication | <i>trans</i>-Acetyldicarbonyl(η^5^-cyclopentadienyl)(methyldiphenylphosphane)molybdenum(II) |
| Authors of publication | Whited, Matthew T.; Boerma, Joseph W.; McClellan, Michael J.; Padilla, Christian E.; Janzen, Daron E. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 9 |
| Pages of publication | m1158 - m1159 |
| a | 11.482 ± 0.007 Å |
| b | 17.648 ± 0.01 Å |
| c | 20.771 ± 0.012 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4209 ± 4 Å3 |
| Cell temperature | 193 K |
| Ambient diffraction temperature | 193 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for significantly intense reflections | 0.0318 |
| Weighted residual factors for all reflections included in the refinement | 0.0723 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.134 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181288 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/66. |
2236689.cif 2236689.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2236689.cif 2236689.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236689.cif 2236689.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2236689.cif 2236689.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236689.cif 2236689.hkl |
| 70289 | 2012-12-21 | cif/ Adding structures of 2236689 via cif-deposit CGI script. |
2236689.cif |
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Users of the data should acknowledge the original authors of the
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