Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4023338
Preview
| Coordinates | 4023338.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Common name | compound 1 |
|---|---|
| Chemical name | 1,8-di(o-tolyl)biphenylene |
| Formula | C26 H20 |
| Calculated formula | C26 H20 |
| SMILES | c12c(cccc1c1c(cccc1)C)c1c2c(ccc1)c1c(cccc1)C |
| Title of publication | Arylbiphenylene Atropisomers: Structure, Conformation, Stereodynamics, and Absolute Configuration |
| Authors of publication | Lodovico Lunazzi; Michele Mancinelli; Andrea Mazzanti |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2008 |
| Journal volume | 73 |
| Pages of publication | 2198 - 2205 |
| a | 9.0552 ± 0.0009 Å |
| b | 28.655 ± 0.003 Å |
| c | 7.5307 ± 0.0007 Å |
| α | 90° |
| β | 108.552 ± 0.001° |
| γ | 90° |
| Cell volume | 1852.5 ± 0.3 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| 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 | 0.0709 |
| Residual factor for significantly intense reflections | 0.0465 |
| Weighted residual factors for significantly intense reflections | 0.1268 |
| Weighted residual factors for all reflections included in the refinement | 0.1401 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4023338.cif |
| 201982 | 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. |
4023338.cif |
| 178412 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/33. |
4023338.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4023338.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4023338.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4023338.cif |
| 762 | 2009-06-20 | cif/4/: Adding CIFs from the J-Org-Chem-2008 deposition. |
4023338.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.