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Information card for entry 4309749
Preview
| Coordinates | 4309749.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C54 H60 K2 N4 O4 P2 |
|---|---|
| Calculated formula | C54 H60 K2 N4 O4 P2 |
| SMILES | P([N]1[K]2([N](#Cc3c1cccc3)[K]1([N]2#Cc2c(cccc2)[N]1P(c1ccccc1)c1ccccc1)([O]1CCCC1)[O]1CCCC1)([O]1CCCC1)[O]1CCCC1)(c1ccccc1)c1ccccc1 |
| Title of publication | NMR, PGSE Diffusion, and X-ray Diffraction Studies of Lithium and Potassium Salts Derived from Diphenylphosphino(o-cyanophenyl)aniline and Their Crown Ether Complexes |
| Authors of publication | Ignacio Fernández; Frank Breher; Paul S. Pregosin; Zhaofu Fei; Paul J. Dyson |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2005 |
| Journal volume | 44 |
| Pages of publication | 7616 - 7623 |
| a | 9.8819 ± 0.0007 Å |
| b | 10.7594 ± 0.0008 Å |
| c | 12.7185 ± 0.0009 Å |
| α | 93.098 ± 0.002° |
| β | 96.393 ± 0.002° |
| γ | 100.469 ± 0.002° |
| Cell volume | 1317.67 ± 0.16 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0942 |
| Residual factor for significantly intense reflections | 0.0783 |
| Weighted residual factors for significantly intense reflections | 0.2019 |
| Weighted residual factors for all reflections included in the refinement | 0.2155 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| 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. |
4309749.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4309749.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4309749.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4309749.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). |
4309749.cif |
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