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Information card for entry 7212437
Preview
Coordinates | 7212437.cif |
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Original paper (by DOI) | HTML |
Formula | C13 H10 F N O4 S |
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Calculated formula | C13 H10 F N O4 S |
SMILES | Fc1ccc(cc1)S(=O)(=O)Cc1ccc(cc1)N(=O)=O |
Title of publication | Does intermolecular SO⋯H‒C‒SO hydrogen bonding in sulfoxides and sulfones provide a robust supramolecular synthon in the solid state? |
Authors of publication | Brondel, Nicolas; Moynihan, Eamonn J. A.; Lehane, K. Niamh; Eccles, Kevin S.; Elcoate, Curtis J.; Coles, Simon J.; Lawrence, Simon E.; Maguire, Anita R. |
Journal of publication | CrystEngComm |
Year of publication | 2010 |
Journal volume | 12 |
Journal issue | 10 |
Pages of publication | 2910 |
a | 13.0726 ± 0.0006 Å |
b | 5.289 ± 0.0002 Å |
c | 8.9303 ± 0.0003 Å |
α | 90° |
β | 90.231 ± 0.003° |
γ | 90° |
Cell volume | 617.44 ± 0.04 Å3 |
Cell temperature | 120 ± 2 K |
Ambient diffraction temperature | 120 ± 2 K |
Number of distinct elements | 6 |
Space group number | 7 |
Hermann-Mauguin space group symbol | P 1 c 1 |
Hall space group symbol | P -2yc |
Residual factor for all reflections | 0.0272 |
Residual factor for significantly intense reflections | 0.0263 |
Weighted residual factors for significantly intense reflections | 0.0667 |
Weighted residual factors for all reflections included in the refinement | 0.0675 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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