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Information card for entry 2231651
Preview
| Coordinates | 2231651.cif |
|---|---|
| Structure factors | 2231651.hkl |
| Original IUCr paper | HTML |
| Chemical name | aqua[1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene](η^4^- cycloocta-1,5-diene)rhodium(I) tetrafluoridoborate |
|---|---|
| Formula | C35 H50 B F4 N2 O Rh |
| Calculated formula | C35 H50 B F4 N2 O Rh |
| SMILES | [Rh]123([OH2])(=C4N(C=CN4c4c(cccc4C(C)C)C(C)C)c4c(cccc4C(C)C)C(C)C)[CH]4=[CH]1CC[CH]2=[CH]3CC4.[B](F)(F)(F)[F-] |
| Title of publication | A cationic rhodium(I) N-heterocyclic carbene complex isolated as an aqua adduct |
| Authors of publication | Huttenstine, Ashley L.; Rajaseelan, Edward; Oliver, Allen G.; Rood, Jeffrey A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | m1274 - m1275 |
| a | 11.4351 ± 0.0004 Å |
| b | 12.2267 ± 0.0004 Å |
| c | 12.6198 ± 0.0004 Å |
| α | 94.103 ± 0.002° |
| β | 94.081 ± 0.002° |
| γ | 97.591 ± 0.002° |
| Cell volume | 1738.66 ± 0.1 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0504 |
| Residual factor for significantly intense reflections | 0.0367 |
| Weighted residual factors for significantly intense reflections | 0.0622 |
| Weighted residual factors for all reflections included in the refinement | 0.0669 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181238 (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 2/23/16. |
2231651.cif 2231651.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. |
2231651.cif 2231651.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231651.cif 2231651.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. | 2231651.cif 2231651.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231651.cif 2231651.hkl |
| 27781 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231651 via cif-deposit CGI script. |
2231651.cif |
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Users of the data should acknowledge the original authors of the
structural data.