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Information card for entry 7118967
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Coordinates | 7118967.cif |
---|
Formula | C7 H3 Cl F2 O |
---|---|
Calculated formula | C7 H3 Cl F2 O |
SMILES | ClC(=O)c1cccc(F)c1F |
Title of publication | 'Conformational lock' via unusual intramolecular C-F^...^O[double bond, length as m-dash]C and C-H^...^Cl-C parallel dipoles observed in in situ cryocrystallized liquids |
Authors of publication | Dhananjay Dey; Subhrajyoti Bhandary; Abhishek Sirohiwal; Venkatesha R. Hathwar; Deepak Chopra |
Journal of publication | Chem.Commun. |
Year of publication | 2016 |
Journal volume | 52 |
Pages of publication | 7225 |
a | 6.859 ± 0.0001 Å |
b | 7.2006 ± 0.0001 Å |
c | 8.0365 ± 0.0001 Å |
α | 94.613 ± 0.001° |
β | 104.275 ± 0.001° |
γ | 115.906 ± 0.001° |
Cell volume | 337.85 ± 0.009 Å3 |
Cell temperature | 140 ± 2 K |
Ambient diffraction temperature | 140 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0258 |
Residual factor for significantly intense reflections | 0.0254 |
Weighted residual factors for significantly intense reflections | 0.0723 |
Weighted residual factors for all reflections included in the refinement | 0.0726 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.158 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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