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Information card for entry 2300729
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| Coordinates | 2300729.cif |
|---|---|
| Structure factors | 2300729.hkl |
| Original paper (by DOI) | HTML |
| Common name | MBFP |
|---|---|
| Chemical name | 2,5-bis(3-bromophenyl)furan |
| Formula | C16 H10 Br2 O |
| Calculated formula | C16 H10 Br2 O |
| SMILES | Brc1cccc(c2oc(c3cccc(Br)c3)cc2)c1 |
| Title of publication | Bending the bonds: unveiling halogen interactions in the elastic polymorph of 2,5-bis(3-bromophenyl)furan |
| Authors of publication | Dyk, Konrad; Kinzhybalo, Vasyl; Horak, Yuriy; Butenko, Serhii; Siczek, Miłosz; Kamiński, Daniel M. |
| Journal of publication | Journal of Applied Crystallography |
| Year of publication | 2024 |
| Journal volume | 57 |
| Journal issue | 1 |
| a | 3.9774 ± 0.0001 Å |
| b | 10.7746 ± 0.0002 Å |
| c | 31.2387 ± 0.0005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1338.73 ± 0.05 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0315 |
| Residual factor for significantly intense reflections | 0.0305 |
| Weighted residual factors for significantly intense reflections | 0.0811 |
| Weighted residual factors for all reflections included in the refinement | 0.0815 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.096 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 289170 (current) | 2024-01-20 | cif/ hkl/ Adding structures of 2300727, 2300728, 2300729 via cif-deposit CGI script. |
2300729.cif 2300729.hkl |
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Users of the data should acknowledge the original authors of the
structural data.