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Information card for entry 4075735
Preview
| Coordinates | 4075735.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H36 B I N P |
|---|---|
| Calculated formula | C15 H36 B I N P |
| SMILES | C1CC(CC[N+]1(C)C)[P](C(C)(C)C)(C(C)(C)C)[BH3].[I-] |
| Title of publication | Experimental and Computational Study of Steric and Electronic Effects on the Coordination of Bulky, Water-Soluble Alkylphosphines to Palladium under Reducing Conditions: Correlation to Catalytic Activity |
| Authors of publication | DeVasher, Rebecca B.; Spruell, Jason M.; Dixon, David A.; Broker, Grant A.; Griffin, Scott T.; Rogers, Robin D.; Shaughnessy, Kevin H. |
| Journal of publication | Organometallics |
| Year of publication | 2005 |
| Journal volume | 24 |
| Journal issue | 5 |
| Pages of publication | 962 |
| a | 11.7778 ± 0.0017 Å |
| b | 11.5772 ± 0.0017 Å |
| c | 14.397 ± 0.002 Å |
| α | 90° |
| β | 90.233 ± 0.003° |
| γ | 90° |
| Cell volume | 1963.1 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0212 |
| Residual factor for significantly intense reflections | 0.0204 |
| Weighted residual factors for significantly intense reflections | 0.0465 |
| Weighted residual factors for all reflections included in the refinement | 0.047 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.118 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301830 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/07/ Each referenced PubChem compound corresponds to the full crystal structure. |
4075735.cif |
| 178646 | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/57. |
4075735.cif |
| 120075 | 2014-07-11 | Adding DOIs to range 4/07 structures. | 4075735.cif |
| 107967 | 2014-03-25 | cif/4 Changing the � entity to the proper non-English character for many entries in subdir 4 |
4075735.cif |
| 50641 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 4075735 via cif-deposit CGI script. |
4075735.cif |
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Users of the data should acknowledge the original authors of the
structural data.