Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4501704
Preview
| Coordinates | 4501704.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | benzene |
|---|---|
| Chemical name | benzene |
| Formula | C6 H6 |
| Calculated formula | C6 H6 |
| SMILES | c1ccccc1 |
| Title of publication | Association CH···π and No van der Waals Contacts at the Lowest Limits of Crystalline Benzene I and II Stability Regions† |
| Authors of publication | Katrusiak, Andrzej; Podsiadło, Marcin; Budzianowski, Armand |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2010 |
| Journal volume | 10 |
| Journal issue | 8 |
| Pages of publication | 3461 |
| a | 5.522 ± 0.0011 Å |
| b | 5.4396 ± 0.0011 Å |
| c | 7.6726 ± 0.0015 Å |
| α | 90° |
| β | 110.55 ± 0.03° |
| γ | 90° |
| Cell volume | 215.8 ± 0.09 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Ambient diffracton pressure | 970000 kPa |
| Number of distinct elements | 2 |
| 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 | 0.0819 |
| Residual factor for significantly intense reflections | 0.0761 |
| Weighted residual factors for significantly intense reflections | 0.203 |
| Weighted residual factors for all reflections included in the refinement | 0.2089 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.213 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179548 (current) | 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 4/50/17. |
4501704.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4501704.cif |
| 36045 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 4501702, 4501703, 4501704 via cif-deposit CGI script. |
4501704.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.