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Information card for entry 2228074
Preview
| Coordinates | 2228074.cif |
|---|---|
| Structure factors | 2228074.hkl |
| Original IUCr paper | HTML |
| Chemical name | Tricarbonyl[η^5^-2-(methyldiphenylphosphaniumyl)-1,3,4- triphenylcyclopentadienyl]molybdenum(0) |
|---|---|
| Formula | C39 H29 Mo O3 P |
| Calculated formula | C39 H29 Mo O3 P |
| SMILES | [Mo]1234([c]5([P+](C)(c6ccccc6)c6ccccc6)[c]1([c]2([cH]3[c]45c1ccccc1)c1ccccc1)c1ccccc1)(C#[O])(C#[O])C#[O] |
| Title of publication | Tricarbonyl[η^5^-2-(methyldiphenylphosphaniumyl)-1,3,4-triphenylcyclopentadienyl]molybdenum(0) |
| Authors of publication | Xu, Tao; Ye, Junwei; Gong, Weitao; Lin, Yuan; Ning, Guiling |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 11 |
| Pages of publication | m1391 |
| a | 21.609 ± 0.007 Å |
| b | 10.44 ± 0.003 Å |
| c | 14.522 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3276.1 ± 1.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0378 |
| Residual factor for significantly intense reflections | 0.0278 |
| Weighted residual factors for significantly intense reflections | 0.0496 |
| Weighted residual factors for all reflections included in the refinement | 0.0528 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181201 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/80. |
2228074.cif 2228074.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2228074.cif 2228074.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228074.cif 2228074.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. | 2228074.cif 2228074.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228074.cif 2228074.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2228074.cif 2228074.hkl |
| 5111 | 2010-12-18 | ../uploads/cif-deposit/cod/cif Adding structures of 2228074 via cif-deposit CGI script. |
2228074.cif |
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Users of the data should acknowledge the original authors of the
structural data.