Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1507229
Preview
| Coordinates | 1507229.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H16 O2 |
|---|---|
| Calculated formula | C15 H16 O2 |
| Title of publication | Dynamic Disorder and Conformer Exchange in the Crystalline Monomer of Polycarbonate |
| Authors of publication | Wolak, J. E.; Knutson, J.; Martin, J. D.; Boyle, P.; Sargent, Andrew L.; White, Jeffery L. |
| Journal of publication | The Journal of Physical Chemistry B |
| Year of publication | 2003 |
| Journal volume | 107 |
| Journal issue | 48 |
| Pages of publication | 13293 |
| a | 17.95 ± 0.002 Å |
| b | 18.879 ± 0.003 Å |
| c | 11.2281 ± 0.0013 Å |
| α | 90° |
| β | 100.7 ± 0.012° |
| γ | 90° |
| Cell volume | 3738.8 ± 0.9 Å3 |
| Cell temperature | 213 K |
| Ambient diffraction temperature | 213 K |
| Number of distinct elements | 3 |
| 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 | 0.116 |
| Residual factor for significantly intense reflections | 0.055 |
| Weighted residual factors for all reflections | 0.058 |
| Weighted residual factors for significantly intense reflections | 0.056 |
| Goodness-of-fit parameter for significantly intense reflections | 1.51 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MolybdenumKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1507229.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1507229.cif |
| 132129 | 2015-02-20 | cod/ (robertas@burundukas) Changed 'Insert the chemical name here' placeholders into '?': codsql 'select file, chemname from data where chemname like "%name%here%" ' -NB \ | awk '{print $1}' \ | codid2file \ | xargs perl -0777 -i -pe \ 's/ \b (?i:_chemical_name_systematic) \b \K (?: \s (?!\n) )* \n ; \s* ( \? \s* .Insert\ the\ chemical\ name\ here\. | insert\ name\ here | name\ here | Insert\ the\ systematic\ name\ here | systematic\ name\ to\ be\ included\ here ) \s+ (?<= \n ) ; (?= \n ) / ?/ixms' |
1507229.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1507229.cif |
| 53758 | 2012-04-20 | cif/ Adding structures of 1507229 via cif-deposit CGI script. |
1507229.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.