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Information card for entry 7244758
Preview
| Coordinates | 7244758.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H29 N2 O4 P |
|---|---|
| Calculated formula | C16 H29 N2 O4 P |
| SMILES | P(=O)([O-])(Oc1c(C(C)C)cccc1C(C)C)[O-].[NH2+]1CC[NH2+]CC1 |
| Title of publication | Supramolecular aggregation in sterically encumbered monoarylphosphates and their H-bonded adducts: Multigram synthesis of elusive 2,6-di-tert-butylphenyl phosphate |
| Authors of publication | Prapakaran, T.; Kuppuswamy, Subramaniam; Murugavel, Ramaswamy |
| Journal of publication | CrystEngComm |
| Year of publication | 2022 |
| a | 11.424 ± 0.007 Å |
| b | 13.039 ± 0.002 Å |
| c | 25.626 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3817 ± 3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293.15 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.1467 |
| Residual factor for significantly intense reflections | 0.0584 |
| Weighted residual factors for significantly intense reflections | 0.1427 |
| Weighted residual factors for all reflections included in the refinement | 0.1642 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.964 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 274456 (current) | 2022-04-12 | cif/ Adding structures of 7244754, 7244755, 7244756, 7244757, 7244758, 7244759 via cif-deposit CGI script. |
7244758.cif |
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Users of the data should acknowledge the original authors of the
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