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Information card for entry 2300728
Preview
| Coordinates | 2300728.cif |
|---|---|
| Structure factors | 2300728.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 | 6.217 ± 0.003 Å |
| b | 30.11 ± 0.008 Å |
| c | 7.18 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1344.1 ± 0.9 Å3 |
| Cell temperature | 99.9 ± 0.4 K |
| Ambient diffraction temperature | 99.9 ± 0.4 K |
| Number of distinct elements | 4 |
| Space group number | 62 |
| Hermann-Mauguin space group symbol | P n m a |
| Hall space group symbol | -P 2ac 2n |
| Residual factor for all reflections | 0.0477 |
| Residual factor for significantly intense reflections | 0.0355 |
| Weighted residual factors for significantly intense reflections | 0.088 |
| Weighted residual factors for all reflections included in the refinement | 0.0941 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.19 |
| 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. |
2300728.cif 2300728.hkl |
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Users of the data should acknowledge the original authors of the
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