Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4500034
Preview
| Coordinates | 4500034.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C36 H26 |
|---|---|
| Calculated formula | C36 H26 |
| SMILES | c1(c(c(c(c(c1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1 |
| Title of publication | Structural Features in Crystals of Derivatives of Benzene with Multiple Contiguous Phenyl Substituents |
| Authors of publication | Gagnon, Eric; Maris, Thierry; Arseneault, Pierre-Marc; Maly, Kenneth E.; Wuest,James D |
| Journal of publication | Cryst. Growth & Design |
| Year of publication | 2010 |
| Journal volume | 10 |
| Pages of publication | 648 - 657 |
| a | 10.1713 ± 0.0003 Å |
| b | 12.1167 ± 0.0004 Å |
| c | 13.0185 ± 0.0005 Å |
| α | 63.194 ± 0.001° |
| β | 68.387 ± 0.002° |
| γ | 65.645 ± 0.001° |
| Cell volume | 1271.35 ± 0.08 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 2 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0369 |
| Residual factor for significantly intense reflections | 0.034 |
| Weighted residual factors for significantly intense reflections | 0.0944 |
| Weighted residual factors for all reflections included in the refinement | 0.0963 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
4500034.cif |
| 179531 | 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 4/50/00. |
4500034.cif |
| 120110 | 2014-07-12 | Adding DOIs to range 4/50 structures. | 4500034.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4500034.cif |
| 26743 | 2011-09-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4500031, 4500032, 4500033, 4500034, 4500035, 4500036, 4500037, 4500038 via cif-deposit CGI script. |
4500034.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.