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Information card for entry 4507506
Preview
| Coordinates | 4507506.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | methyl paraben |
|---|---|
| Chemical name | methyl 4-hydroxybenzoate |
| Formula | C8 H8 O3 |
| Calculated formula | C8 H8 O3 |
| SMILES | O=C(OC)c1ccc(O)cc1 |
| Title of publication | Four Polymorphs of Methyl Paraben: Structural Relationships and Relative Energy Differences. |
| Authors of publication | Gelbrich, Thomas; Braun, Doris E.; Ellern, Arkady; Griesser, Ulrich J. |
| Journal of publication | Crystal growth & design |
| Year of publication | 2013 |
| Journal volume | 13 |
| Journal issue | 3 |
| Pages of publication | 1206 - 1217 |
| a | 5.9845 ± 0.0006 Å |
| b | 8.3384 ± 0.0006 Å |
| c | 14.4209 ± 0.0012 Å |
| α | 90° |
| β | 96.526 ± 0.009° |
| γ | 90° |
| Cell volume | 714.96 ± 0.11 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0786 |
| Residual factor for significantly intense reflections | 0.0489 |
| Weighted residual factors for significantly intense reflections | 0.1052 |
| Weighted residual factors for all reflections included in the refinement | 0.1187 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.982 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4507506.cif |
| 179611 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/75. |
4507506.cif |
| 85544 | 2013-05-07 | cif/ Adding structures of 4507504, 4507505, 4507506 via cif-deposit CGI script. |
4507506.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.