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Information card for entry 7246102
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Coordinates | 7246102.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 2,5-bis(3-bromophenyl)furan |
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Formula | C16 H10 Br2 O |
Calculated formula | C16 H10 Br2 O |
SMILES | Brc1cc(c2oc(c3cccc(Br)c3)cc2)ccc1 |
Title of publication | Solvent induced conformational polymorphism |
Authors of publication | Dyk, Konrad; Kinzhybalo, Vasyl; Czernel, Grzegorz; Grudziński, Wojciech; Horak, Yuriy; Butenko, Serhii; Kamiński, Daniel M. |
Journal of publication | CrystEngComm |
Year of publication | 2023 |
Journal volume | 25 |
Journal issue | 6 |
Pages of publication | 971 - 980 |
a | 4.1264 ± 0.0006 Å |
b | 10.7891 ± 0.0016 Å |
c | 31.194 ± 0.004 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1388.8 ± 0.3 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 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 | 0.265 |
Residual factor for significantly intense reflections | 0.0966 |
Weighted residual factors for significantly intense reflections | 0.1438 |
Weighted residual factors for all reflections included in the refinement | 0.1874 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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