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Information card for entry 4101622
Preview
| Coordinates | 4101622.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C87 H158 B3 N18 Y3 |
|---|---|
| Calculated formula | C81 H144 B3 N18 Y3 |
| SMILES | [Y]123456([H][Y]789([H]1[Y]1%10([H]7)([H]3)([H]4)[n]3n(c(cc3C(C)C)C(C)C)[BH](n3[n]1c(cc3C(C)C)C(C)C)n1[n]%10c(cc1C(C)C)C(C)C)([H]2)[n]1n(c(cc1C(C)C)C(C)C)[BH](n1[n]8c(cc1C(C)C)C(C)C)n1[n]9c(cc1C(C)C)C(C)C)[n]1n(c(cc1C(C)C)C(C)C)[BH](n1[n]5c(cc1C(C)C)C(C)C)n1[n]6c(cc1C(C)C)C(C)C |
| Title of publication | Synthesis and reaction of [(Tp(iPr2))LnH2]3 (Ln = Y, Lu) with CO: trinuclear cluster-bound propenolate en route to selective formation of propene. |
| Authors of publication | Cheng, Jianhua; Ferguson, Michael J.; Takats, Josef |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2010 |
| Journal volume | 132 |
| Journal issue | 1 |
| Pages of publication | 2 - 3 |
| a | 17.824 ± 0.0011 Å |
| b | 18.0259 ± 0.0011 Å |
| c | 31.3594 ± 0.0019 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 10075.6 ± 1.1 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0413 |
| Residual factor for significantly intense reflections | 0.0317 |
| Weighted residual factors for significantly intense reflections | 0.0698 |
| Weighted residual factors for all reflections included in the refinement | 0.0721 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.984 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178762 (current) | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/16. |
4101622.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4101622.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4101622.cif |
| 21831 | 2011-06-29 | ../uploads/cif-deposit/cod/cif Adding structures of 4101620, 4101621, 4101622, 4101623, 4101624 via cif-deposit CGI script. |
4101622.cif |
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Users of the data should acknowledge the original authors of the
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