Information card for entry 7150515

Structure parameters

• Common name: 7,14-di-(4-fluorophenylamino)-6,13-di-(4-fluorophenylimino)pyrazino [1,2-a:4,5-a']diindole
• Formula: C48 H38 F6 N8 O2
• Calculated formula: C48 H38 F6 N8 O2
• SMILES: c12c(Nc3ccc(cc3)F)c3cc(ccc3n1C(c1c(Nc3ccc(F)cc3)c3cc(ccc3n1C2=Nc1ccc(F)cc1)F)=Nc1ccc(F)cc1)F.N(C=O)(C)C.N(C=O)(C)C
• 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: 7.977 ± 0.0011 Å
• b: 10.8182 ± 0.0015 Å
• c: 13.3466 ± 0.0019 Å
• α: 109.812 ± 0.002°
• β: 93.863 ± 0.002°
• γ: 95.079 ± 0.003°
• Cell volume: 1073.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1095
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1259
• Weighted residual factors for all reflections included in the refinement: 0.1478
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No