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CIF Information Card
Information card for 7151745
7151744 << 7151745 >> 7151746Preview
|
Coordinates |
7151745.cif |
Structure parameters
| Formula | - C11 H13 N3 O9 S - |
| Calculated formula | - C11 H13 N3 O9 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 | 7.3627 ± 0.0009 Å |
| b | 9.589 ± 0.0009 Å |
| c | 11.7822 ± 0.0019 Å |
| α | 69.895 ± 0.012° |
| β | 73.702 ± 0.012° |
| γ | 79.988 ± 0.009° |
| Cell volume | 746.99 ± 0.18 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 2 K |
| Number of distinct elements | 5 |
| Hermann-Mauguin symmetry space group | P -1 |
| Hall symmetry space group | -P 1 |
| Residual factor for all reflections | 0.1143 |
| Residual factor for observed reflections | 0.0543 |
| Weighted residual factors for the observed reflections | 0.1045 |
| Weighted residual factors for all reflections included in the refinement | 0.12 |
| Goodness-of-fit parameter for observed reflections | 0.777 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |