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Information card for entry 4064109
Preview
| Coordinates | 4064109.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H17 N2 O P |
|---|---|
| Calculated formula | C13 H17 N2 O P |
| SMILES | P(=O)(C(C)(C)C)c1n(c2ccccc2)ccn1 |
| Title of publication | Preparation of New Buchwald-Type Secondary Phosphine Oxide Ligands and Applications in Suzuki−Miyaura Reactions |
| Authors of publication | Hu, Dan-Fu; Weng, Chia-Ming; Hong, Fung-E |
| Journal of publication | Organometallics |
| Year of publication | 2011 |
| Journal volume | 30 |
| Journal issue | 5 |
| Pages of publication | 1139 |
| a | 12.8816 ± 0.0011 Å |
| b | 5.8757 ± 0.0005 Å |
| c | 17.563 ± 0.0015 Å |
| α | 90° |
| β | 99.197 ± 0.002° |
| γ | 90° |
| Cell volume | 1312.23 ± 0.19 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0419 |
| Residual factor for significantly intense reflections | 0.0379 |
| Weighted residual factors for significantly intense reflections | 0.1443 |
| Weighted residual factors for all reflections included in the refinement | 0.1515 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301829 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/06/ Each referenced PubChem compound corresponds to the full crystal structure. |
4064109.cif |
| 178535 | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/41. |
4064109.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4064109.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4064109.cif |
| 32785 | 2012-02-10 | ../uploads/cif-deposit/cod/cif Adding structures of 4064109, 4064110, 4064111, 4064112, 4064113, 4064114 via cif-deposit CGI script. |
4064109.cif |
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Users of the data should acknowledge the original authors of the
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