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Information card for entry 4075819
Preview
| Coordinates | 4075819.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C24 H32 B9 Rh |
|---|---|
| Calculated formula | C24 H32 B9 Rh |
| SMILES | [Rh]12345678([C]9%10%11([BH]%12%131[BH]1%149[BH]9%15%10[BH]%102%11[BH]2%11%15[BH]%15%149[C]9%131([BH]13%12[BH]4%102[BH]%11%1591)c1ccc(cc1)C)c1ccc(cc1)C)[C]1([C@H]2[CH]7=[CH]6[C@@H]([CH]5=1)C2)C8.[Rh]12345678([C]9%10%11([BH]%12%131[BH]1%149[BH]9%15%10[BH]%102%11[BH]2%11%15[BH]%15%149[C]9%131([BH]13%12[BH]4%102[BH]%11%1591)c1ccc(cc1)C)c1ccc(cc1)C)[C]1([C@@H]2[CH]7=[CH]6[C@H]([CH]5=1)C2)C8 |
| Title of publication | Low-Temperature “1,2 →1,7” Isomerization of Sterically Crowded Icosahedralcloso-((2,3,8-η3):(5,6-η2)- Norbornadien-2-yl)rhodacarborane via the Formation of a Pseudocloso Intermediate. Molecular Structures of [3,3-((2,3,8-η3):(5,6-η2)-C7H7CH2)-1,2-(4‘-MeC6H4)2- 3,1,2-pseudocloso-RhC2B9H9] and 1,2 →1,7 Isomerized Products |
| Authors of publication | Safronov, Alexander V.; Dolgushin, Fedor M.; Petrovskii, Pavel V.; Chizhevsky, Igor T. |
| Journal of publication | Organometallics |
| Year of publication | 2005 |
| Journal volume | 24 |
| Journal issue | 12 |
| Pages of publication | 2964 |
| a | 12.7644 ± 0.0013 Å |
| b | 12.327 ± 0.0012 Å |
| c | 15.8631 ± 0.0016 Å |
| α | 90° |
| β | 100.063 ± 0.002° |
| γ | 90° |
| Cell volume | 2457.6 ± 0.4 Å3 |
| Cell temperature | 110 ± 1 K |
| Ambient diffraction temperature | 110 ± 1 K |
| Number of distinct elements | 4 |
| 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 | 0.1104 |
| Residual factor for significantly intense reflections | 0.0587 |
| Weighted residual factors for significantly intense reflections | 0.1321 |
| Weighted residual factors for all reflections included in the refinement | 0.1455 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.945 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178647 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/58. |
4075819.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4075819.cif |
| 50682 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 4075817, 4075818, 4075819 via cif-deposit CGI script. |
4075819.cif |
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Users of the data should acknowledge the original authors of the
structural data.