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Information card for entry 1513042
Preview
| Coordinates | 1513042.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 2-Morpholin-4-yl-ethyl-ammonium mandelate |
|---|---|
| Formula | C14 H21 N2 O4 |
| Calculated formula | C14 H21 N2 O4 |
| SMILES | O1CCN(CC1)CC[NH3+].c1ccccc1C(O)C(=O)[O-] |
| 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 |
| Journal of publication | Analytical Methods |
| Year of publication | 2012 |
| Journal volume | 4 |
| Journal issue | 8 |
| Pages of publication | 2247 |
| a | 11.024 ± 0.004 Å |
| b | 9.29 ± 0.003 Å |
| c | 29.254 ± 0.011 Å |
| α | 90° |
| β | 98.054 ± 0.012° |
| γ | 90° |
| Cell volume | 2966.4 ± 1.8 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1476 |
| Residual factor for significantly intense reflections | 0.0935 |
| Weighted residual factors for significantly intense reflections | 0.2603 |
| Weighted residual factors for all reflections included in the refinement | 0.2981 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.891 |
| 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. |
1513042.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 |
1513042.cif |
| 124579 | 2014-10-05 | cif/1/51/ (saulius@koala.ibt.lt) Removing wrong chemical name data, unifying records and marking 1514928 as a duplicate of 1513042. |
1513042.cif |
| 91877 | 2013-12-18 | cif/1/51/30/ Fixing bibliographies for CIFs 1513042-1513064: moving author contacts from '_chemical_name_systematic' field to appropriate tags. Adding DOIs where missing. |
1513042.cif |
| 91370 | 2013-12-13 | cif/ Adding structures of 1513042 via cif-deposit CGI script. |
1513042.cif |
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