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Information card for entry 4309486
Preview
| Coordinates | 4309486.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Carbamoylmethylphosphine Oxide |
|---|---|
| Formula | C40 H65 N2 O3 P |
| Calculated formula | C40 H65 N2 O3 P |
| SMILES | P(=O)(C(C(=O)N(CC(C)C)CC(C)C)CC(=O)N(CC(C)C)CC(C)C)(c1ccc(cc1)C(C)(C)C)c1ccc(cc1)C(C)(C)C |
| Title of publication | Investigating Bidentate and Tridentate Carbamoylmethylphosphine Oxide Ligand Interactions with Rare-Earth Elements Using Electrospray Ionization Quadrupole Ion Trap Mass Spectrometry |
| Authors of publication | Matthew C. Crowe; Ramesh N. Kapoor; Francisco Cervantes-Lee; Laszlo Párkányí; Louis Schulte; Keith H. Pannell; Jennifer S. Brodbelt |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2005 |
| Journal volume | 44 |
| Pages of publication | 6415 - 6424 |
| a | 13.251 ± 0.002 Å |
| b | 13.426 ± 0.002 Å |
| c | 13.845 ± 0.002 Å |
| α | 104.155 ± 0.003° |
| β | 112.198 ± 0.003° |
| γ | 107.304 ± 0.003° |
| Cell volume | 1992 ± 0.5 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0864 |
| Residual factor for significantly intense reflections | 0.0688 |
| Weighted residual factors for significantly intense reflections | 0.1433 |
| Weighted residual factors for all reflections included in the refinement | 0.1514 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.16 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301836 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/30/ Each referenced PubChem compound corresponds to the full crystal structure. |
4309486.cif |
| 179132 | 2016-03-23 | cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/94. |
4309486.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4309486.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4309486.cif |
| 1526 | 2010-09-26 | cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming). |
4309486.cif |
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