Information card for entry 7033573

Structure parameters

• Formula: C62 H30 Cu2 F10 N8 O0
• Calculated formula: C62 H30 Cu2 F10 N8
• SMILES: C1c2ccc3C(c4c(c(c(c(c4F)F)F)F)F)c4ccc5C=[N]6c7cccc8c7cc7c(c8)cccc7[N]7=Cc8ccc9C(c%10c(c(c(c(c%10F)F)F)F)F)c%10ccc%11C=[N](c%12cccc%13c%12cc%12c(c%13)cccc%12[N]=1[Cu]6(n23)n45)[Cu]7(n89)n%10%11
• 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: 8.0044 ± 0.0002 Å
• b: 16.3501 ± 0.0004 Å
• c: 20.0568 ± 0.0004 Å
• α: 97.223 ± 0.002°
• β: 98.673 ± 0.002°
• γ: 92.044 ± 0.002°
• Cell volume: 2570.28 ± 0.11 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0563
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No