Information card for entry 2017825

Structure parameters

• Common name: Monothioindigo, Ciba violet A
• Chemical name: (<i>E</i>)-2-(3-oxo-2,3-dihydro-1-benzothiophen-2-ylidene)-2,3- dihydro-1<i>H</i>-indol-3-one
• Formula: C16 H9 N O2 S
• Calculated formula: C16 H9 N O2 S
• SMILES: O=C1C(=C2\Sc3c(C2=O)cccc3)/Nc2c1cccc2
• Title of publication: Monothioindigo, determined by microcrystal structure analysis
• Authors of publication: Brüning, Jürgen; Heintz, Desiree; Meents, Alke; Bolte, Michael; Schmidt, Martin U.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 9
• Pages of publication: o459 - o462
• a: 14.185 ± 0.003 Å
• b: 4.628 ± 0.0009 Å
• c: 18.483 ± 0.004 Å
• α: 90°
• β: 96.91 ± 0.03°
• γ: 90°
• Cell volume: 1204.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0781
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1466
• Weighted residual factors for all reflections included in the refinement: 0.1596
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.7084 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes