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Information card for entry 2237596
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| Coordinates | 2237596.cif |
|---|---|
| Structure factors | 2237596.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 3-Methyl-2-vinylpyridinium phosphate |
|---|---|
| Formula | C8 H12 N O4 P |
| Calculated formula | C8 H12 N O4 P |
| SMILES | c1ccc(c(C=C)[nH+]1)C.[O-]P(=O)(O)O |
| Title of publication | 3-Methyl-2-vinylpyridinium phosphate |
| Authors of publication | Kalaiselvi, Ganesan; Sabari, Vijayakumar; Balasubramanian, Sengottuvelan; Aravindhan, Sanmargam |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 4 |
| Pages of publication | o487 |
| a | 7.7089 ± 0.0006 Å |
| b | 16.3668 ± 0.0013 Å |
| c | 8.0649 ± 0.0006 Å |
| α | 90° |
| β | 109.689 ± 0.004° |
| γ | 90° |
| Cell volume | 958.06 ± 0.13 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0436 |
| Residual factor for significantly intense reflections | 0.0373 |
| Weighted residual factors for significantly intense reflections | 0.1091 |
| Weighted residual factors for all reflections included in the refinement | 0.1135 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2237596.cif 2237596.hkl |
| 181297 | 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 2/23/75. |
2237596.cif 2237596.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. |
2237596.cif 2237596.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237596.cif 2237596.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237596.cif 2237596.hkl |
| 85327 | 2013-05-07 | cif/ Adding structures of 2237596 via cif-deposit CGI script. |
2237596.cif |
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Users of the data should acknowledge the original authors of the
structural data.