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Information card for entry 4081610
Preview
| Coordinates | 4081610.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C36 H57 B N9 O2 Y |
|---|---|
| Calculated formula | C36 H57 B N9 O2 Y |
| SMILES | [Y]123(N(C(=NC(C)C)N1C(C)C)c1ccccc1)([n]1n([BH](n4[n]2c(cc4C)C)n2[n]3c(cc2C)C)c(cc1C)C)([O]1CCCC1)[O]1CCCC1 |
| Title of publication | Reactivity of Scorpionate-Anchored Yttrium Alkyl Primary Amido Complexes toward Carbodiimides. Insertion Selectivity of Y–NHAr and Y–CH2Ph Bonds |
| Authors of publication | Yi, Weiyin; Huang, Shujian; Zhang, Jie; Chen, Zhenxia; Zhou, Xigeng |
| Journal of publication | Organometallics |
| Year of publication | 2013 |
| Journal volume | 32 |
| Journal issue | 19 |
| Pages of publication | 5409 |
| a | 10.117 ± 0.003 Å |
| b | 17.313 ± 0.005 Å |
| c | 22.763 ± 0.007 Å |
| α | 90° |
| β | 101.302 ± 0.004° |
| γ | 90° |
| Cell volume | 3910 ± 2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.114 |
| Residual factor for significantly intense reflections | 0.0538 |
| Weighted residual factors for significantly intense reflections | 0.1036 |
| Weighted residual factors for all reflections included in the refinement | 0.1227 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301831 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/08/ Each referenced PubChem compound corresponds to the full crystal structure. |
4081610.cif |
| 178705 | 2016-03-21 | cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/16. |
4081610.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). |
4081610.cif |
| 89772 | 2013-11-10 | cif/ Adding structures of 4081609, 4081610, 4081611, 4081612, 4081613 via cif-deposit CGI script. |
4081610.cif |
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Users of the data should acknowledge the original authors of the
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