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Information card for entry 2231048
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| Coordinates | 2231048.cif |
|---|---|
| Structure factors | 2231048.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl [(benzylazaniumyl)(2-hydroxyphenyl)methyl]phosphonate |
|---|---|
| Formula | C16 H20 N O4 P |
| Calculated formula | C16 H20 N O4 P |
| SMILES | P(=O)(OCC)([O-])C([NH2+]Cc1ccccc1)c1ccccc1O |
| Title of publication | Ethyl [(benzylazaniumyl)(2-hydroxyphenyl)methyl]phosphonate |
| Authors of publication | Zhang, Xiangdong; Zhang, Rui; Ge, Chunhua; Zhang, Xiaoyan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | o2006 |
| a | 28.069 ± 0.003 Å |
| b | 6.0927 ± 0.0007 Å |
| c | 22.333 ± 0.003 Å |
| α | 90° |
| β | 124.464 ± 0.002° |
| γ | 90° |
| Cell volume | 3148.9 ± 0.7 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0934 |
| Residual factor for significantly intense reflections | 0.049 |
| Weighted residual factors for significantly intense reflections | 0.1052 |
| Weighted residual factors for all reflections included in the refinement | 0.1207 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.997 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181232 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/10. |
2231048.cif 2231048.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2231048.cif 2231048.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231048.cif 2231048.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2231048.cif 2231048.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231048.cif 2231048.hkl |
| 26940 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231048 via cif-deposit CGI script. |
2231048.cif |
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Users of the data should acknowledge the original authors of the
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