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Information card for entry 4079498
Preview
| Coordinates | 4079498.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C41 H44 B N8 Y |
|---|---|
| Calculated formula | C41 H44 B N8 Y |
| SMILES | [Y]1234567([n]8n([BH](n9[n]1c(cc9C)C)n1[n]2c(cc1C)C)c(C)cc8C)([N](=C(N3)c1ccccc1)C(=C\c1ccccc1)/c1ccccc1)[cH]1[cH]4[cH]7[cH]6[cH]51 |
| Title of publication | Reactivity of Scorpionate-Anchored Yttrium Alkyl Complex toward Organic Nitriles |
| Authors of publication | Yi, Weiyin; Zhang, Jie; Chen, Zhenxia; Zhou, Xigeng |
| Journal of publication | Organometallics |
| Year of publication | 2012 |
| Journal volume | 31 |
| Journal issue | 20 |
| Pages of publication | 7213 |
| a | 17.096 ± 0.003 Å |
| b | 10.5725 ± 0.0018 Å |
| c | 21.31 ± 0.004 Å |
| α | 90° |
| β | 96.693 ± 0.002° |
| γ | 90° |
| Cell volume | 3825.5 ± 1.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0837 |
| Residual factor for significantly intense reflections | 0.0466 |
| Weighted residual factors for significantly intense reflections | 0.1088 |
| Weighted residual factors for all reflections included in the refinement | 0.1279 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178683 (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 4/07/94. |
4079498.cif |
| 132589 | 2015-03-02 | cif/ (antanas@koala.ibt.lt) Multiple CIFs contained incorrect '_refined_diff_density_rms' tag values, consisting of the actual numerical values and a trailing substrings that were accidentaly concatinated to the end of the values. The values were malformed upon deposition due to incorrect comment markup (comments were not prefixed with a '#' symbol). The folllowing command was carried to remove the trailing substrings: find . -name *.cif | xargs perl -0777 -i -pe "s/_refine_diff_density_rms\s*\'(\d*\.\d*)\s.*/_refine_diff_density_rms \1/" After the modifications 'cif_filter' script was used on all affected CIFs and changed values were inspected manually to avoid introduction of new errors (the trailling string might not be an artifact, but a misplaced e.s.d. value or a measurement unit symbol that implies the need of numerical value conversion). |
4079498.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4079498.cif |
| 72457 | 2013-01-21 | cif/ Adding structures of 4079496, 4079497, 4079498, 4079499, 4079500, 4079501, 4079502, 4079503 via cif-deposit CGI script. |
4079498.cif |
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Users of the data should acknowledge the original authors of the
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