Information card for entry 7020557

Structure parameters

• Formula: C39 H48 Cl N4 O6 Ti
• Calculated formula: C39 H48 Cl N4 O6 Ti
• SMILES: C1c2ccc3C(CC)(CC)c4ccc5C=[N]6c7ccccc7[O]7CC[O]8CCOCCOCCOc9ccccc9[N]=1[Ti]678(n23)(n45)Cl.C1CCCO1
• 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: 13.54 ± 0.005 Å
• b: 20.124 ± 0.005 Å
• c: 14.798 ± 0.005 Å
• α: 90 ± 0.005°
• β: 111.333 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 3756 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.1173
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1344
• Weighted residual factors for all reflections included in the refinement: 0.1456
• Goodness-of-fit parameter for all reflections included in the refinement: 0.817
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No