Information card for entry 7020561

Structure parameters

• Formula: C46 H41 Co N5 O3
• Calculated formula: C46 H41 Co N5 O3
• SMILES: c12ccc3C=[N]4c5ccccc5OCCN(C)CCOc5ccccc5[N]5=Cc6ccc(C71c1ccccc1c1ccccc71)n6[Co]45(n23)[OH2].c1ccccc1
• 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: 15.0941 ± 0.0002 Å
• b: 17.0962 ± 0.0002 Å
• c: 14.9472 ± 0.0002 Å
• α: 90°
• β: 104.537 ± 0.002°
• γ: 90°
• Cell volume: 3733.67 ± 0.09 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 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: 0.042
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.0941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No