Information card for entry 4037489

Structure parameters

• Formula: C52 H36 B3 F6 N7
• Calculated formula: C52 H36 B3 F6 N7
• SMILES: [B]1(F)([n]2c(c3ccc(C)cc3)cc(c3ccc(C4=c5[n]([B](F)(F)n6cccc46)ccc5)cc3)c2=Nc2n1c(c1ccc(C)cc1)cc2c1ccc(C2=c3[n]([B](F)(F)n4cccc24)ccc3)cc1)F
• Title of publication: Synthesis and Properties of Covalently Linked AzaBODIPY-BODIPY Dyads and AzaBODIPY-(BODIPY)₂ Triads.
• Authors of publication: Kumar, Sunit; Thorat, Kishor G.; Ravikanth, Mangalampalli
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 13
• Pages of publication: 6568 - 6577
• a: 21.6776 ± 0.001 Å
• b: 25.114 ± 0.011 Å
• c: 9.141 ± 0.004 Å
• α: 90°
• β: 99.182 ± 0.006°
• γ: 90°
• Cell volume: 4913 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1067
• Residual factor for significantly intense reflections: 0.0644
• Weighted residual factors for significantly intense reflections: 0.1258
• Weighted residual factors for all reflections included in the refinement: 0.1424
• Goodness-of-fit parameter for all reflections included in the refinement: 0.878
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No