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Information card for entry 8107101
Preview
| Coordinates | 8107101.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C26 H17 Br Fe |
|---|---|
| Calculated formula | C26 H17 Br Fe |
| SMILES | Brc1ccc2ccc3c(ccc4ccc1c2c34)[c]12[cH]3[Fe]4567891([cH]3[cH]4[cH]25)[cH]1[cH]6[cH]7[cH]8[cH]91 |
| Title of publication | Crystal structure of 1-ferrocenyl-6-bromopyrene, C26H17BrFe |
| Authors of publication | Ran, Zhang; Zhong-Hai, Ni |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2016 |
| Journal volume | 231 |
| Journal issue | 4 |
| Pages of publication | 1071 - 1072 |
| a | 30.486 ± 0.01 Å |
| b | 7.497 ± 0.003 Å |
| c | 18.669 ± 0.006 Å |
| α | 90° |
| β | 120.184 ± 0.005° |
| γ | 90° |
| Cell volume | 3688 ± 2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0743 |
| Residual factor for significantly intense reflections | 0.0407 |
| Weighted residual factors for significantly intense reflections | 0.0892 |
| Weighted residual factors for all reflections included in the refinement | 0.1015 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 282769 (current) | 2023-04-20 | cif/ Adding structures of 8107101 via cif-deposit CGI script. |
8107101.cif |
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Users of the data should acknowledge the original authors of the
structural data.