Information card for entry 4078981

Structure parameters

• Formula: C16 H27 N5 O Ti
• Calculated formula: C16 H27 N5 O Ti
• SMILES: [Ti]1(N(C)C)(N(C)C)(n2cccc2C[N]1=Cc1occc1)N(C)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: 11.929 ± 0.005 Å
• b: 15.792 ± 0.008 Å
• c: 10.267 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1934.1 ± 1.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 34
• Hermann-Mauguin space group symbol: P n n 2
• Hall space group symbol: P 2 -2n
• Residual factor for all reflections: 0.1191
• Residual factor for significantly intense reflections: 0.0825
• Weighted residual factors for significantly intense reflections: 0.1917
• Weighted residual factors for all reflections included in the refinement: 0.2196
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No