Information card for entry 4068836

Structure parameters

• Formula: C95 H127 N8 Ti4
• Calculated formula: C95 H127 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([cH]%32[cH]%31[cH]%30[cH]%29%10)C(C)(C)C)[c]%10([cH]%33[cH]%34[cH]%35[cH]%36%10)C(C)(C)C)cc%20)([c]%10([cH]%21[cH]%22[cH]%23[cH]%24%10)C(C)(C)C)[c]%10([cH]%28[cH]%27[cH]%26[cH]%25%10)C(C)(C)C)cc%19)([c]%10([cH]%11[cH]%12[cH]%13[cH]%14%10)C(C)(C)C)[c]%10([cH]%18[cH]%17[cH]%16[cH]%15%10)C(C)(C)C)cc1)([c]1([cH]5[cH]4[cH]3[cH]21)C(C)(C)C)[c]1([cH]9[cH]8[cH]7[cH]61)C(C)(C)C.CCCCCC
• 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: 14.9049 ± 0.0006 Å
• b: 35.132 ± 0.002 Å
• c: 17.5763 ± 0.0006 Å
• α: 90°
• β: 99.638 ± 0.005°
• γ: 90°
• Cell volume: 9073.7 ± 0.7 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• 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: 0.1058
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0634
• Weighted residual factors for all reflections included in the refinement: 0.0724
• Goodness-of-fit parameter for all reflections included in the refinement: 0.636
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No