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Information card for entry 2228250
Preview
| Coordinates | 2228250.cif |
|---|---|
| Structure factors | 2228250.hkl |
| Original IUCr paper | HTML |
| Chemical name | (η^5^-Pentamethylcyclopentadienyl)(η^6^-4-phenylbutan-2-one)ruthenium(II) tetraphenylborate |
|---|---|
| Formula | C44 H47 B O Ru |
| Calculated formula | C44 H47 B O Ru |
| SMILES | [Ru]123456789([c]%10([c]1([c]2([c]3([c]4%10C)C)C)C)C)[c]1([cH]5[cH]6[cH]7[cH]8[cH]91)CCC(=O)C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1 |
| Title of publication | (η^5^-Pentamethylcyclopentadienyl)(η^6^-4-phenylbutan-2-one)ruthenium(II) tetraphenylborate |
| Authors of publication | Loughrey, Bradley T.; Williams, Michael L.; Healy, Peter C. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | m1564 |
| a | 13.1659 ± 0.0002 Å |
| b | 19.7064 ± 0.0002 Å |
| c | 14.372 ± 0.0002 Å |
| α | 90° |
| β | 92.378 ± 0.001° |
| γ | 90° |
| Cell volume | 3725.64 ± 0.09 Å3 |
| Cell temperature | 200 K |
| Ambient diffraction temperature | 200 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 | 0.0332 |
| Residual factor for significantly intense reflections | 0.0252 |
| Weighted residual factors for significantly intense reflections | 0.0671 |
| Weighted residual factors for all reflections included in the refinement | 0.0687 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.101 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181203 (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 2/22/82. |
2228250.cif 2228250.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. |
2228250.cif 2228250.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228250.cif 2228250.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. | 2228250.cif 2228250.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228250.cif 2228250.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228250.cif 2228250.hkl |
| 5767 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228242, 2228243, 2228244, 2228245, 2228246, 2228247, 2228248, 2228249, 2228250, 2228251 via cif-deposit CGI script. |
2228250.cif |
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Users of the data should acknowledge the original authors of the
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