Information card for entry 7020565

Structure parameters

• Formula: C64 H70 Co2 N10 O4
• Calculated formula: C64 H70 Co2 N10 O4
• SMILES: C1c2ccc3C(CC)(c4n5c(C=[N]6c7ccccc7OCCN(C)CCOc7ccccc7[N]7=Cc8ccc(C(CC)(CC)c9n%10[Co]%11(n23)[N]=1c1c(cccc1)OCCN(CCOc1c([N]%11=Cc%10cc9)cccc1)C)n8[Co]567)cc4)CC
• Title of publication: Synthesis and structures of transition metal pacman complexes of heteroditopic Schiff-base pyrrole macrocycles.
• Authors of publication: Leeland, James W.; Finn, Colin; Escuyer, Bérengère; Kawaguchi, Hiroyuki; Nichol, Gary S.; Slawin, Alexandra M. Z.; Love, Jason B.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 45
• Pages of publication: 13815 - 13831
• a: 12.4047 ± 0.0001 Å
• b: 18.6551 ± 0.0002 Å
• c: 24.0651 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5568.93 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0565
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1164
• Weighted residual factors for all reflections included in the refinement: 0.1252
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No