Information card for entry 7033572

Structure parameters

• Formula: C85 H65 Cu2 F10 N15
• Calculated formula: C85 H65 Cu2 F10 N15
• SMILES: Cc1cc2c(cc1C)[N]1=Cc3ccc4C(c5ccc6C=[N]7c8c(cc(C)c(C)c8)[N]8=Cc9ccc(C(c%10ccc%11C=[N]2[Cu]1(n%10%11)(n34)([n]1ccccc1)[n]1ccccc1)c1c(c(c(c(c1F)F)F)F)F)n9[Cu]78(n56)([n]1ccccc1)[n]1ccccc1)c1c(c(c(c(c1F)F)F)F)F.c1ccccn1.n1ccccc1.c1ccccn1
• Title of publication: Towards dipyrrins: oxidation and metalation of acyclic and macrocyclic Schiff-base dipyrromethanes.
• Authors of publication: Pankhurst, James R.; Cadenbach, Thomas; Betz, Daniel; Finn, Colin; Love, Jason B.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 5
• Pages of publication: 2066 - 2070
• a: 12.116 ± 0.0003 Å
• b: 14.6689 ± 0.0004 Å
• c: 21.0498 ± 0.0005 Å
• α: 89.765 ± 0.002°
• β: 86.422 ± 0.002°
• γ: 85.304 ± 0.002°
• Cell volume: 3721.32 ± 0.16 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 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: 0.0872
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1603
• Weighted residual factors for all reflections included in the refinement: 0.1776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No