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Information card for entry 1514927
Preview
| Coordinates | 1514927.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H11 N O5 |
|---|---|
| Calculated formula | C16 H11 N O5 |
| SMILES | [O-]C1=C(O)C(=O)C1=O.O=C(c1cc[nH+]cc1)c1ccccc1 |
| Title of publication | Matrixes in UV-MALDI mass spectrometry ‒ crystals of organic salts versus co-crystals of neutral polyfunctional carboxylic acids |
| Authors of publication | Ivanova, Bojidarka B. |
| Journal of publication | Analytical Methods |
| Year of publication | 2012 |
| Journal volume | 4 |
| Journal issue | 8 |
| Pages of publication | 2247 |
| a | 15.7822 ± 0.0018 Å |
| b | 7.2392 ± 0.0009 Å |
| c | 12.5086 ± 0.0017 Å |
| α | 90° |
| β | 106.033 ± 0.004° |
| γ | 90° |
| Cell volume | 1373.5 ± 0.3 Å3 |
| Cell temperature | 300 ± 2 K |
| Ambient diffraction temperature | 300 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0576 |
| Residual factor for significantly intense reflections | 0.0392 |
| Weighted residual factors for significantly intense reflections | 0.1079 |
| Weighted residual factors for all reflections included in the refinement | 0.1301 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.955 |
| 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. |
1514927.cif |
| 124583 | 2014-10-05 | cif/1/ (saulius@koala.ibt.lt) Removing Professor Michael Spiteller's name from the authors' list as requested in the addendum: http://www.rsc.org/suppdata/ay/c2/c2ay25090j/addition.htm |
1514927.cif |
| 124582 | 2014-10-05 | cif/1/ (saulius@koala.ibt.lt) Removing incorrect chmical name data from the rest of the 10.1039/C2AY25090J strctures. |
1514927.cif |
| 110789 | 2014-04-20 | cif/ Adding structures of 1514927, 1514928, 1514929, 1514930, 1514931 via cif-deposit CGI script. |
1514927.cif |
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Users of the data should acknowledge the original authors of the
structural data.