Information card for entry 7020552

Structure parameters

• Formula: C40 H37 N5 O3
• Calculated formula: C40 H35 N5 O3
• SMILES: C1=Nc2c(cccc2)OCCN(CCOc2c(cccc2)N=Cc2ccc(C3(c4ccc1[nH]4)c1ccccc1c1ccccc31)[nH]2)C.O
• 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: 13.1353 ± 0.0007 Å
• b: 14.794 ± 0.001 Å
• c: 18.6824 ± 0.0013 Å
• α: 68.452 ± 0.006°
• β: 80.755 ± 0.005°
• γ: 82.839 ± 0.005°
• Cell volume: 3324.3 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0821
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1171
• Weighted residual factors for all reflections included in the refinement: 0.1322
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No