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Information card for entry 1513044
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| Coordinates | 1513044.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 1,4bis(2hydroxyethyl)piperazinium MA MA acid |
|---|---|
| Formula | C24 H34 Cl0 N2 O8 |
| Calculated formula | C24 H34 N2 O8 |
| SMILES | C1[NH+](CCN(C1)CCO)CCO.O=C([C@H](O)c1ccccc1)[O-].c1ccccc1[C@H](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 |
| Pages of publication | 2247 |
| a | 7.711 ± 0.003 Å |
| b | 12.974 ± 0.006 Å |
| c | 23.865 ± 0.011 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2387.5 ± 1.8 Å3 |
| Cell temperature | 199 ± 2 K |
| Ambient diffraction temperature | 199 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.1227 |
| Residual factor for significantly intense reflections | 0.1047 |
| Weighted residual factors for significantly intense reflections | 0.2195 |
| Weighted residual factors for all reflections included in the refinement | 0.2338 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| 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. |
1513044.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 |
1513044.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. |
1513044.cif |
| 91372 | 2013-12-13 | cif/ Adding structures of 1513044 via cif-deposit CGI script. |
1513044.cif |
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