Information card for entry 2018456

Structure parameters

• Chemical name: 6-bromo-2-(3-oxo-2,3-dihydro-1<i>H</i>-indol-2-ylidene)-2,3-dihydro-1<i>H</i>- indol-3-one
• Formula: C16 H9 Br N2 O2
• Calculated formula: C16 H9 Br N2 O2
• Title of publication: 6-Bromoindigo dye
• Authors of publication: Szalda, David J.; Ramig, Keith; Lavinda, Olga; Koren, Zvi C.; Massa, Lou
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o160 - o163
• a: 12.347 ± 0.003 Å
• b: 4.6558 ± 0.0012 Å
• c: 11.607 ± 0.003 Å
• α: 90°
• β: 105.856 ± 0.008°
• γ: 90°
• Cell volume: 641.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0937
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1265
• Weighted residual factors for all reflections included in the refinement: 0.1414
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes