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Information card for entry 1502731
Preview
| Coordinates | 1502731.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Theophyllinium salicylic-5-sulfonate dihydrate salt |
|---|---|
| Formula | C14 H18 N4 O10 S |
| Calculated formula | C14 H18 N4 O10 S |
| SMILES | S(=O)(=O)(c1cc(c(cc1)O)C(=O)O)[O-].c12c(C(=O)N(C(=O)N1C)C)[nH+]c[nH]2.O.O |
| Title of publication | Identification of protonation state by XPS, solid-state NMR, and DFT: characterization of the nature of a new theophylline complex by experimental and computational methods. |
| Authors of publication | Stevens, Joanna S.; Byard, Stephen J.; Muryn, Christopher A.; Schroeder, Sven L. M. |
| Journal of publication | The journal of physical chemistry. B |
| Year of publication | 2010 |
| Journal volume | 114 |
| Journal issue | 44 |
| Pages of publication | 13961 - 13969 |
| a | 9.2829 ± 0.0005 Å |
| b | 6.2367 ± 0.0002 Å |
| c | 31.336 ± 0.003 Å |
| α | 90° |
| β | 95.449 ± 0.007° |
| γ | 90° |
| Cell volume | 1806 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0669 |
| Residual factor for significantly intense reflections | 0.0525 |
| Weighted residual factors for significantly intense reflections | 0.1224 |
| Weighted residual factors for all reflections included in the refinement | 0.1276 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.161 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1502731.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502731.cif |
| 36680 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1502731 via cif-deposit CGI script. |
1502731.cif |
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Users of the data should acknowledge the original authors of the
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