Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4085179
Preview
| Coordinates | 4085179.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C85 H114 N5 P Sc2 |
|---|---|
| Calculated formula | C85 H114 N5 P Sc2 |
| SMILES | [Sc]12(P(c3c(cccc3C(C)C)C(C)C)[Sc]34(N(C(=CC(=[N]4c4c(cccc4C(C)C)C(C)C)C)C)c4c(cccc4C(C)C)C(C)C)[N]1=C(C3)c1ccccc1)N(C(=CC(=[N]2c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C.Cc1ccccc1 |
| Title of publication | A Scandium Complex Bearing Both Methylidene and Phosphinidene Ligands: Synthesis, Structure, and Reactivity |
| Authors of publication | Zhou, Jiliang; Li, Tengfei; Maron, Laurent; Leng, Xuebing; Chen, Yaofeng |
| Journal of publication | Organometallics |
| Year of publication | 2015 |
| Journal volume | 34 |
| Journal issue | 2 |
| Pages of publication | 470 |
| a | 14.011 ± 0.0011 Å |
| b | 25.2574 ± 0.0018 Å |
| c | 21.322 ± 0.0016 Å |
| α | 90° |
| β | 94.025 ± 0.002° |
| γ | 90° |
| Cell volume | 7526.8 ± 1 Å3 |
| Cell temperature | 140 ± 2 K |
| Ambient diffraction temperature | 140 ± 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 | 0.1419 |
| Residual factor for significantly intense reflections | 0.0626 |
| Weighted residual factors for significantly intense reflections | 0.1385 |
| Weighted residual factors for all reflections included in the refinement | 0.1786 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178740 (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 4/08/51. |
4085179.cif |
| 130774 | 2015-02-04 | cif/ Updating files of 4085175, 4085176, 4085177, 4085178, 4085179, 4085180 Original log message: Adding full bibliography for 4085175--4085180.cif. |
4085179.cif |
| 129927 | 2015-01-17 | cif/ Adding structures of 4085175, 4085176, 4085177, 4085178, 4085179, 4085180 via cif-deposit CGI script. |
4085179.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.