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Information card for entry 4081025
Preview
| Coordinates | 4081025.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C58 H82 N6 Zn2 |
|---|---|
| Calculated formula | C58 H82 N6 Zn2 |
| SMILES | C1(=[N](C2CCCCC2)[Zn]2(CC)N(C(=[N](C3CCCCC3)[Zn]2(N1C1CCCCC1)CC)N(Cc1ccccc1)Cc1ccccc1)C1CCCCC1)N(Cc1ccccc1)Cc1ccccc1 |
| Title of publication | Synthesis, Structures, and Reactivities of Guanidinatozinc Complexes and Their Catalytic Behavior in the Tishchenko Reaction |
| Authors of publication | Li, Jie; Shi, Jingchao; Han, Hongfei; Guo, Zhiqiang; Tong, Hongbo; Wei, Xuehong; Liu, Diansheng; Lappert, Michael F. |
| Journal of publication | Organometallics |
| Year of publication | 2013 |
| Journal volume | 32 |
| Journal issue | 13 |
| Pages of publication | 3721 |
| a | 13.026 ± 0.008 Å |
| b | 20.302 ± 0.008 Å |
| c | 22.688 ± 0.011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 6000 ± 5 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 56 |
| Hermann-Mauguin space group symbol | P c c n |
| Hall space group symbol | -P 2ab 2ac |
| Residual factor for all reflections | 0.0605 |
| Residual factor for significantly intense reflections | 0.0452 |
| Weighted residual factors for significantly intense reflections | 0.1237 |
| Weighted residual factors for all reflections included in the refinement | 0.1342 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.919 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178699 (current) | 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 4/08/10. |
4081025.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). |
4081025.cif |
| 87972 | 2013-08-27 | cif/ Adding structures of 4081023, 4081024, 4081025, 4081026, 4081027, 4081028 via cif-deposit CGI script. |
4081025.cif |
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