Information card for entry 4078978

Structure parameters

• Formula: C44 H58 N10 Ti2
• Calculated formula: C44 H58 N10 Ti2
• SMILES: c1cccc2[C@H]3N4[Ti]([n]12)(n1cccc1[C@H]4[C@@H]1c2cccc[n]2[Ti]2(N1[C@@H]3c1cccn21)(N(C)C)N(C)C)(N(C)C)N(C)C.c1(ccccc1)C.c1(ccccc1)C
• Title of publication: Rapid Access to Substituted Piperazines via Ti(NMe2)4-Mediated C‒C Bond-Making Reactions
• Authors of publication: Chen, Zhou; Wu, Jian; Chen, Yanmei; Li, Lei; Xia, Yuanzhi; Li, Yahong; Liu, Wei; Lei, Tao; Yang, Lijuan; Gao, Dandan; Li, Wu
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 17
• Pages of publication: 6005
• a: 12.43 ± 0.004 Å
• b: 14.089 ± 0.004 Å
• c: 13.738 ± 0.004 Å
• α: 90°
• β: 110.342 ± 0.006°
• γ: 90°
• Cell volume: 2255.8 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.118
• Residual factor for significantly intense reflections: 0.0998
• Weighted residual factors for significantly intense reflections: 0.2485
• Weighted residual factors for all reflections included in the refinement: 0.259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.207
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No