Information card for entry 7150514

Structure parameters

• Common name: 5,5'-difluorophenylindigo‒3,3'-bis(4-fluorophenylimine)
• Formula: C28 H16 F4 N4
• Calculated formula: C28 H16 F4 N4
• SMILES: Fc1cc2C(Nc3ccc(F)cc3)=C(Nc2cc1)C1=Nc2ccc(F)cc2C1=Nc1ccc(F)cc1
• Title of publication: Thermal oligomerisation of aryl isocyanides: formation of pyrazino[1,2-a:4,5-a?]diindoles and indigo diarylimines
• Authors of publication: Boeyens, Jan C. A.; Cook, Leanne M.; Ding, Yunxiang; Fernandes, Manuel A.; Reid, David H.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2003
• Journal volume: 1
• Journal issue: 12
• Pages of publication: 2168
• a: 9.6207 ± 0.0011 Å
• b: 10.9214 ± 0.0013 Å
• c: 11.3237 ± 0.0013 Å
• α: 109.183 ± 0.002°
• β: 101.783 ± 0.002°
• γ: 98.254 ± 0.002°
• Cell volume: 1071.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1138
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.1471
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No