Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7153780
Preview
| Coordinates | 7153780.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1-Benzyl-4-(diphenylphosphino)-1H-1,2,3-triazole |
|---|---|
| Formula | C21 H18 N3 P |
| Calculated formula | C21 H18 N3 P |
| SMILES | P(c1ccccc1)(c1cn(Cc2ccccc2)nn1)c1ccccc1 |
| Title of publication | Silyl alkynylphosphine-boranes: key precursors of triazolylphosphines via tandem desilylation-Click chemistry. |
| Authors of publication | Veillard, Romain; Bernoud, Elise; Abdellah, Ibrahim; Lohier, Jean-François; Alayrac, Carole; Gaumont, Annie-Claude |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2014 |
| Journal volume | 12 |
| Journal issue | 22 |
| Pages of publication | 3635 - 3640 |
| a | 10.0928 ± 0.0003 Å |
| b | 10.6178 ± 0.0003 Å |
| c | 17.3125 ± 0.0005 Å |
| α | 90° |
| β | 98.415 ± 0.002° |
| γ | 90° |
| Cell volume | 1835.29 ± 0.09 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0531 |
| Residual factor for significantly intense reflections | 0.0375 |
| Weighted residual factors for significantly intense reflections | 0.0942 |
| Weighted residual factors for all reflections included in the refinement | 0.105 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7153780.cif |
| 180323 | 2016-03-26 | cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/37. |
7153780.cif |
| 116284 | 2014-06-07 | cif/ Updating files of 7153779, 7153780, 7153781, 7153782, 7153783, 7153784, 7153785, 7153786, 7153787 Original log message: Adding full bibliography for 7153779--7153787.cif. |
7153780.cif |
| 111678 | 2014-04-25 | cif/ Adding structures of 7153779, 7153780, 7153781, 7153782, 7153783, 7153784, 7153785, 7153786, 7153787 via cif-deposit CGI script. |
7153780.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.