Information card for entry 4068835

Structure parameters

• Formula: C160 H196 N8 Ti4
• Calculated formula: C160 H196 N8 Ti4
• SMILES: [Ti]123456789([N]%10=[N]1c1cc[n]([Ti]%11%12%13%14%15%16%17%18([n]%19ccc([N]%20[Ti]%21%22%23%24%25%26%27%28([N]=%20c%20cc[n]([Ti]%29%30%31%32%33%34%35%36([n]%37ccc%10cc%37)([c]%10([c]%29([c]%30([c]%31([c]%32%10C)C)C)C)C)[c]%10([c]%33([c]%34([c]%35([c]%36%10C)C)C)C)C)cc%20)([c]%10([c]%21([c]%22([c]%23([c]%24%10C)C)C)C)C)[c]%10([c]%25([c]%26([c]%27([c]%28%10C)C)C)C)C)cc%19)([c]%10([c]%11([c]%12([c]%13([c]%14%10C)C)C)C)C)[c]%10([c]%18([c]%17([c]%16([c]%15%10C)C)C)C)C)cc1)([c]1([c]2([c]3([c]4([c]51C)C)C)C)C)[c]1([c]6([c]7([c]8([c]91C)C)C)C)C.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
• Title of publication: Reactions of Low-Valent Titanocene(II) Fragments withtrans-4,4′-Azobispyridine (RNNR, R = C5H4N): Formation of Tetranuclear Molecular Squares bytrans−cisIsomerization
• Authors of publication: Theilmann, Oliver; Saak, Wolfgang; Haase, Detlev; Beckhaus, Rüdiger
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 9
• Pages of publication: 2799
• a: 13.8596 ± 0.0007 Å
• b: 19.4391 ± 0.0006 Å
• c: 26.2189 ± 0.0008 Å
• α: 84.213 ± 0.004°
• β: 85.555 ± 0.005°
• γ: 84.295 ± 0.005°
• Cell volume: 6976.8 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0912
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1153
• Weighted residual factors for all reflections included in the refinement: 0.1278
• Goodness-of-fit parameter for all reflections included in the refinement: 0.893
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No