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Information card for entry 4513243
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Coordinates | 4513243.cif |
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Original paper (by DOI) | HTML |
Common name | N-iodosaccharin/4-picoline |
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Formula | C13 H11 I N2 O3 S |
Calculated formula | C13 H11 I N2 O3 S |
SMILES | c12ccccc1C(=O)N(S2(=O)=O)I.c1cc(ccn1)C |
Title of publication | Cocrystal or Salt: Solid State-Controlled Iodine Shift in Crystalline Halogen-Bonded Systems |
Authors of publication | Makhotkina, Olena; Lieffrig, Julien; Jeannin, Olivier; Fourmigué, Marc; Aubert, Emmanuel; Espinosa, Enrique |
Journal of publication | Crystal Growth & Design |
Year of publication | 2015 |
Journal volume | 15 |
Journal issue | 7 |
Pages of publication | 3464 |
a | 7.8317 ± 0.0005 Å |
b | 8.6483 ± 0.0003 Å |
c | 11.7431 ± 0.0013 Å |
α | 106.618 ± 0.006° |
β | 99.711 ± 0.008° |
γ | 98.224 ± 0.003° |
Cell volume | 735.66 ± 0.1 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0422 |
Residual factor for significantly intense reflections | 0.0288 |
Weighted residual factors for significantly intense reflections | 0.0635 |
Weighted residual factors for all reflections included in the refinement | 0.0679 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.095 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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