Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4326655
Preview
| Coordinates | 4326655.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C40 H34 F6 N4 O6 P2 S2 |
|---|---|
| Calculated formula | C40 H34 F6 N4 O6 P2 S2 |
| SMILES | Cn1c([n+](cc1)c1ccccc1n1c([n+](cc1)C)P(c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1.O=S(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F |
| Title of publication | Flexible Diphosphine Ligands with Overall Charges of 0, +1, and +2: Critical Role of the Electrostatics in Favoring Trans over Cis Coordination |
| Authors of publication | Yves Canac; Nathalie Debono; Christine Lepetit; Carine Duhayon; Remi Chauvin |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2011 |
| Journal volume | 50 |
| Pages of publication | 10810 - 10819 |
| a | 30.774 ± 0.003 Å |
| b | 12.2594 ± 0.0014 Å |
| c | 28.281 ± 0.003 Å |
| α | 90° |
| β | 105.148 ± 0.004° |
| γ | 90° |
| Cell volume | 10298.9 ± 1.9 Å3 |
| Cell temperature | 180 K |
| Ambient diffraction temperature | 180 K |
| Number of distinct elements | 7 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1251 |
| Residual factor for significantly intense reflections | 0.0801 |
| Weighted residual factors for significantly intense reflections | 0.2048 |
| Weighted residual factors for all reflections included in the refinement | 0.2274 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301838 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/32/ Each referenced PubChem compound corresponds to the full crystal structure. |
4326655.cif |
| 179369 | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/66. |
4326655.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4326655.cif |
| 49429 | 2012-03-27 | ../uploads/cif-deposit/cod/cif Adding structures of 4326655 via cif-deposit CGI script. |
4326655.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.