Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1513043
Preview
| Coordinates | 1513043.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | D,L-mandelic acid redetermination |
|---|---|
| Formula | C8 H8 O3 |
| Calculated formula | C8 H8 O3 |
| SMILES | O=C(O)C(O)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 |
| Journal of publication | Analytical Methods |
| Year of publication | 2012 |
| Journal volume | 4 |
| Pages of publication | 2247 |
| a | 9.9537 ± 0.0015 Å |
| b | 9.6632 ± 0.0015 Å |
| c | 16.173 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1555.6 ± 0.4 Å3 |
| Cell temperature | 198 ± 2 K |
| Ambient diffraction temperature | 198 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.058 |
| Residual factor for significantly intense reflections | 0.041 |
| Weighted residual factors for significantly intense reflections | 0.1244 |
| Weighted residual factors for all reflections included in the refinement | 0.144 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.796 |
| 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. |
1513043.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 |
1513043.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. |
1513043.cif |
| 91371 | 2013-12-13 | cif/ Adding structures of 1513043 via cif-deposit CGI script. |
1513043.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.