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CIF Information Card
Information card for 7151744
7151743 << 7151744 >> 7151745Preview
|
Coordinates |
7151744.cif |
Structure parameters
| Formula | - C4 H9 Cl O2 S - |
| Calculated formula | - C4 H9 Cl O2 S - |
| Title of publication | Structure and unimolecular chemistry of protonated sulfur betaines, (CH3)2S(+)(CH2)(n)CO2H (n = 1 and 2). |
| Authors of publication | Yoo, Ellie Jung-Hwa; Feketeová, Linda; Khairallah, George N.; White, Jonathan M.; O'Hair, Richard A J |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2011 |
| Journal volume | 9 |
| Journal issue | 8 |
| Pages of publication | 2751 - 2759 |
| a | 7.0225 ± 0.0008 Å |
| b | 7.3868 ± 0.0008 Å |
| c | 13.8536 ± 0.0015 Å |
| α | 90° |
| β | 100.912 ± 0.002° |
| γ | 90° |
| Cell volume | 705.65 ± 0.13 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 2 K |
| Number of distinct elements | 5 |
| Hermann-Mauguin symmetry space group | P 1 21/n 1 |
| Hall symmetry space group | -P 2yn |
| Residual factor for all reflections | 0.0288 |
| Residual factor for observed reflections | 0.0269 |
| Weighted residual factors for the observed reflections | 0.0753 |
| Weighted residual factors for all reflections included in the refinement | 0.0768 |
| Goodness-of-fit parameter for observed reflections | 1.097 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |