Information card for entry 7122034

Structure parameters

• Formula: C87 H50 Cl5 F9 N12 O6 S16
• Calculated formula: C87 H50 Cl5 F9 N12 O6 S16
• Title of publication: Synthesis of fused-ring aza-dipyrromethenes from aromatic nitriles.
• Authors of publication: Mckeown, George R.; Manion, Joseph G.; Lough, Alan J.; Seferos, Dwight S.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 64
• Pages of publication: 8893 - 8896
• a: 10.819 ± 0.0008 Å
• b: 23.7852 ± 0.0016 Å
• c: 35.167 ± 0.002 Å
• α: 90°
• β: 93.979 ± 0.005°
• γ: 90°
• Cell volume: 9027.8 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1455
• Residual factor for significantly intense reflections: 0.0702
• Weighted residual factors for significantly intense reflections: 0.1531
• Weighted residual factors for all reflections included in the refinement: 0.1889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No