Information card for entry 2232260

Structure parameters

• Common name: indigo B
• Chemical name: 2-(3-oxoindolin-2-ylidene)indolin-3-one
• Formula: C16 H10 N2 O2
• Calculated formula: C16 H10 N2 O2
• SMILES: O=C1c2ccccc2N/C1=C1/Nc2c(C1=O)cccc2
• Title of publication: Selective crystallization of indigo B by a modified sublimation method and its redetermined structure
• Authors of publication: Kettner, Florian; Hüter, Lucie; Schäfer, Johanna; Röder, Konstantin; Purgahn, Uta; Krautscheid, Harald
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o2867
• a: 9.799 ± 0.002 Å
• b: 5.9064 ± 0.001 Å
• c: 10.755 ± 0.003 Å
• α: 90°
• β: 106.781 ± 0.018°
• γ: 90°
• Cell volume: 596 ± 0.2 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for all reflections included in the refinement: 0.0955
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes