Information card for entry 7219162

Structure parameters

• Formula: C28 H30 N6 O2 Ti
• Calculated formula: C28 H30 N6 O2 Ti
• SMILES: c1c2ccccn2c2c3cccn3[Ti]3([n]12)([n]1cc2ccccn2c1c1cccn31)(OC(C)C)OC(C)C
• Title of publication: Titanium complexes supported by imidazo[1,5-a]pyridine-containing pyrrolyl ligand as catalysts for hydroamination and polymerization reactions, and as antitumor reagent
• Authors of publication: Liu, Jinna; Cao, Yuhua; Li, Lei; Pei, Hao; Chen, Yanmei; Hu, Jinfa; Qin, Yaru; Li, Yahong; Li, Wu; Liu, Wei
• Journal of publication: RSC Adv.
• Year of publication: 2014
• a: 8.7336 ± 0.0017 Å
• b: 16.212 ± 0.006 Å
• c: 18.952 ± 0.004 Å
• α: 90°
• β: 92.3 ± 0.03°
• γ: 90°
• Cell volume: 2681.2 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0578
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1289
• Weighted residual factors for all reflections included in the refinement: 0.1365
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No