Information card for entry 7020564

Structure parameters

• Formula: C70 H79 Mn2 N8 O10
• Calculated formula: C70 H79 Mn2 N8 O10
• SMILES: C1c2ccc3C(CC)(CC)c4ccc5C=[N]6c7ccccc7[O]7CCOCCOCCOCCOc8ccccc8[N]8=Cc9ccc(C(CC)(CC)c%10ccc%11C=[N]%12c%13ccccc%13[O]%13CCOCCOCCOCCOc%14ccccc%14[N]=1[Mn]%12%13(n23)n%10%11)n9[Mn]678n45
• 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: 25.365 ± 0.005 Å
• b: 12.448 ± 0.005 Å
• c: 20.697 ± 0.005 Å
• α: 90 ± 0.005°
• β: 105.979 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 6282 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0447
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0861
• Goodness-of-fit parameter for all reflections included in the refinement: 0.851
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No