Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4082664
Preview
| Coordinates | 4082664.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 13145a |
|---|---|
| Formula | C49 H50 B Mo N O5 P2 S |
| Calculated formula | C49 H50 B Mo N O5 P2 S |
| SMILES | [Mo]1([S](=O)=O)([P](c2ccccc2)(c2ccccc2)C[B](c2ccccc2)(c2ccccc2)C[P]1(c1ccccc1)c1ccccc1)(C#[O])(C#[O])C#[O].[N+]12(CCCC1)CCCC2 |
| Title of publication | Group VI Metal Carbonyl Complexes of Bis((diphenylphosphino)methyl)diphenylborate and an Assessment of Their Utility for Template Ligand Syntheses |
| Authors of publication | Fischer, Paul J.; Avena, Laura; Bohrmann, Trent D.; Neary, Michelle C.; Putka, Grace K.; Sullivan, Kevin P. |
| Journal of publication | Organometallics |
| Year of publication | 2014 |
| Journal volume | 33 |
| Journal issue | 5 |
| Pages of publication | 1300 |
| a | 10.9079 ± 0.0005 Å |
| b | 13.0592 ± 0.0005 Å |
| c | 16.4818 ± 0.0007 Å |
| α | 90° |
| β | 107.951 ± 0.003° |
| γ | 90° |
| Cell volume | 2233.52 ± 0.17 Å3 |
| Cell temperature | 148 ± 2 K |
| Ambient diffraction temperature | 148 ± 2 K |
| Number of distinct elements | 8 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0663 |
| Residual factor for significantly intense reflections | 0.056 |
| Weighted residual factors for significantly intense reflections | 0.13 |
| Weighted residual factors for all reflections included in the refinement | 0.1365 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178715 (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 4/08/26. |
4082664.cif |
| 106761 | 2014-03-16 | cif/ Adding structures of 4082658, 4082659, 4082660, 4082661, 4082662, 4082663, 4082664, 4082665, 4082666, 4082667, 4082668, 4082669, 4082670, 4082671 via cif-deposit CGI script. |
4082664.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.