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Information card for entry 7220397
Preview
| Coordinates | 7220397.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H21 O5 P |
|---|---|
| Calculated formula | C12 H21 O5 P |
| SMILES | c1(c(cccc1C)C)OP(=O)(C(C)(C)O)O.CO |
| Title of publication | 2,6-Dimethylphenol derived H-phosphonate and α-hydroxyphosphonate: facile synthesis, crystal chemistry, supramolecular association and metal complexation |
| Authors of publication | Hossain, Sazzat; Gupta, Sandeep K.; Murugavel, Ramaswamy |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 23 |
| Pages of publication | 4355 |
| a | 21.412 ± 0.005 Å |
| b | 7.5902 ± 0.0015 Å |
| c | 18.474 ± 0.004 Å |
| α | 90° |
| β | 105.45 ± 0.004° |
| γ | 90° |
| Cell volume | 2893.9 ± 1.1 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0329 |
| Residual factor for significantly intense reflections | 0.0322 |
| Weighted residual factors for significantly intense reflections | 0.087 |
| Weighted residual factors for all reflections included in the refinement | 0.0876 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7220397.cif |
| 138553 | 2015-06-07 | cif/ Updating files of 7220395, 7220396, 7220397, 7220398, 7220399, 7220400, 7220401 Original log message: Adding full bibliography for 7220395--7220401.cif. |
7220397.cif |
| 135848 | 2015-05-09 | cif/ Adding structures of 7220395, 7220396, 7220397, 7220398, 7220399, 7220400, 7220401 via cif-deposit CGI script. |
7220397.cif |
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Users of the data should acknowledge the original authors of the
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