Information card for entry 7033574

Structure parameters

• Formula: C58 H48 Cl0 Cu2 N8
• Calculated formula: C58 H48 Cu2 N8
• SMILES: C1c2ccc3C(CC)(CC)c4ccc5C=[N]6c7c8c(ccc7)cc7cccc(c7c8)[N]7=Cc8ccc9C(CC)(CC)c%10ccc%11C=[N](c%12c%13c(ccc%12)cc%12cccc([N]=1[Cu]6(n23)n45)c%12c%13)[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: 12.39 ± 0.0007 Å
• b: 24.4018 ± 0.0014 Å
• c: 19.8715 ± 0.001 Å
• α: 90°
• β: 103.654 ± 0.005°
• γ: 90°
• Cell volume: 5838.1 ± 0.6 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 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: 0.1077
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1587
• Weighted residual factors for all reflections included in the refinement: 0.1792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No