Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1550945
Preview
| Coordinates | 1550945.cif |
|---|---|
| Structure factors | 1550945.hkl |
| Original IUCr paper | HTML |
| Common name | 1,1'-Bis(4-bromophenyl)-3,3'-diphenylferrocene |
|---|---|
| Formula | C34 H24 Br2 Fe |
| Calculated formula | C34 H24 Br2 Fe |
| SMILES | Brc1ccc([c]23[Fe]456789%10([cH]2[c]4([cH]5[cH]36)c2ccccc2)[c]2([cH]%10[cH]9[c]8([cH]72)c2ccccc2)c2ccc(Br)cc2)cc1 |
| Title of publication | 1,1'-Bis(4-bromophenyl)-3,3'-diphenylferrocene |
| Authors of publication | Peloquin, Andrew J.; Smith, Madelyn B.; Balaich, Gary J.; Iacono, Scott T. |
| Journal of publication | IUCrData |
| Year of publication | 2019 |
| Journal volume | 4 |
| Journal issue | 4 |
| Pages of publication | x190487 |
| a | 24.2914 ± 0.0017 Å |
| b | 14.3317 ± 0.001 Å |
| c | 7.5014 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2611.5 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0637 |
| Residual factor for significantly intense reflections | 0.0461 |
| Weighted residual factors for significantly intense reflections | 0.0954 |
| Weighted residual factors for all reflections included in the refinement | 0.1033 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.067 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 214796 (current) | 2019-04-26 | cif/ hkl/ Adding structures of 1550945 via cif-deposit CGI script. |
1550945.cif 1550945.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.