Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2310129
Preview
| Coordinates | 2310129.cif |
|---|---|
| Structure factors | 2310129.hkl |
| Original IUCr paper | HTML |
| Common name | 2-methyl-1,3-cyclopentanedione |
|---|---|
| Chemical name | 2-methyl-1,3-cyclopentanedione |
| Formula | C6 H8 O2 |
| Calculated formula | C6 H8 O2 |
| SMILES | CC1=C(O)CCC1=O |
| Title of publication | Charge-density analysis using multipolar atom and spherical charge models: 2-methyl-1,3-cyclopentanedione, a compound displaying a resonance-assisted hydrogen bond. |
| Authors of publication | Nassour, Ayoub; Kubicki, Maciej; Wright, Jonathan; Borowiak, Teresa; Dutkiewicz, Grzegorz; Lecomte, Claude; Jelsch, Christian |
| Journal of publication | Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 2 |
| Pages of publication | 197 - 211 |
| a | 12.402 ± 0.003 Å |
| b | 6.47 ± 0.002 Å |
| c | 6.321 ± 0.002 Å |
| α | 90° |
| β | 93.69 ± 0.02° |
| γ | 90° |
| Cell volume | 506.2 ± 0.3 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 3 |
| Space group number | 12 |
| Hermann-Mauguin space group symbol | C 1 2/m 1 |
| Hall space group symbol | -C 2y |
| Residual factor for all reflections | 0.0346 |
| Residual factor for significantly intense reflections | 0.0341 |
| Weighted residual factors for significantly intense reflections | 0.0303 |
| Weighted residual factors for all reflections included in the refinement | 0.0307 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.21784 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201404 (current) | 2017-09-28 | cif/2/31/01/ Updating bibliography in entry 2310129. |
2310129.cif 2310129.hkl |
| 181921 | 2016-04-06 | hkl/2/31/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/31/01 |
2310129.cif 2310129.hkl |
| 181327 | 2016-04-03 | hkl/2/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/31. |
2310129.cif 2310129.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2310129.cif 2310129.hkl |
| 108729 | 2014-04-03 | cif/ hkl/ Adding structures of 2310129 via cif-deposit CGI script. |
2310129.cif 2310129.hkl |
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.