Information card for entry 4078982

Structure parameters

• Formula: C16 H31 N5 O Ti
• Calculated formula: C16 H31 N5 O Ti
• SMILES: [Ti]1([N](CC2OCCC2)=Cc2n1ccc2)(N(C)C)(N(C)C)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: 10.383 ± 0.004 Å
• b: 15.316 ± 0.005 Å
• c: 25.274 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4019 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1555
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No