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Information card for entry 2300727
Preview
| Coordinates | 2300727.cif |
|---|---|
| Structure factors | 2300727.hkl |
| Original paper (by DOI) | HTML |
| Formula | C16 H10 Br2 O |
|---|---|
| Calculated formula | C16 H10 Br2 O |
| 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 | 8.226 ± 0.003 Å |
| b | 13.408 ± 0.004 Å |
| c | 12.222 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1348 ± 0.8 Å3 |
| Cell temperature | 100.01 ± 0.1 K |
| Ambient diffraction temperature | 100.01 ± 0.1 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 | 0.0284 |
| Residual factor for significantly intense reflections | 0.0218 |
| Weighted residual factors for significantly intense reflections | 0.0389 |
| Weighted residual factors for all reflections included in the refinement | 0.0409 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
2300727.cif 2300727.hkl |
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Users of the data should acknowledge the original authors of the
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