Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7711900
Preview
| Coordinates | 7711900.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | η2-{Bis(diphenylphosphanyl)ethyne}-bromido-carbonyl-hydrido{tris(3,4,5-trimethylpyrazolyl)borato}-tungsten(II) |
|---|---|
| Formula | C38 H51 B Br N6 O P W |
| Calculated formula | C33 H39 B Br N6 O P W |
| SMILES | [W]123(Br)([n]4n([BH](n5[n]1c(C)c(c5C)C)n1[n]2c(C)c(c1C)C)c(c(c4C)C)C)([C](#[CH]3)P(c1ccccc1)c1ccccc1)C#[O] |
| Title of publication | Tuning the potential of redox-active diphosphine ligands based on the alkyne complexes [Tp*W(CO)L{η<sup>2</sup>-C<sub>2</sub>(PPh<sub>2</sub>)<sub>2</sub>}]. |
| Authors of publication | Ludwig, Stephan; Hamann, Friederike M.; Helmdach, Kai; Villinger, Alexander; Seidel, Wolfram W. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2023 |
| Journal volume | 52 |
| Journal issue | 2 |
| Pages of publication | 326 - 337 |
| a | 16.5493 ± 0.0005 Å |
| b | 10.3618 ± 0.0002 Å |
| c | 22.0549 ± 0.0006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3781.99 ± 0.17 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0502 |
| Residual factor for significantly intense reflections | 0.0346 |
| Weighted residual factors for significantly intense reflections | 0.0636 |
| Weighted residual factors for all reflections included in the refinement | 0.0676 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.001 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 283291 (current) | 2023-05-05 | cif/ Updating files of 7711895, 7711896, 7711897, 7711898, 7711899, 7711900, 7711901, 7711902, 7711903, 7711904, 7711905, 7711906, 7711907, 7711908, 7711909 Original log message: Adding full bibliography for 7711895--7711909.cif. |
7711900.cif |
| 279844 | 2022-12-13 | cif/ Adding structures of 7711895, 7711896, 7711897, 7711898, 7711899, 7711900, 7711901, 7711902, 7711903, 7711904, 7711905, 7711906, 7711907, 7711908, 7711909 via cif-deposit CGI script. |
7711900.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.