Information card for entry 4078984

Structure parameters

• Formula: C41 H60 N8 O3 Ti2
• Calculated formula: C41 H60 N8 O3 Ti2
• SMILES: [Ti]1234([O](C)[Ti]5([O]1c1c(cccc1)C=[N]3[C@H](c1c(N(C)C)cccc1)[C@H](N4Cc1c(N(C)C)cccc1)c1c([O]25)cccc1)(N(C)C)(N(C)C)N(C)C)N(C)C.[Ti]1234([O](C)[Ti]5([O]1c1c(cccc1)C=[N]3[C@@H](c1c(N(C)C)cccc1)[C@@H](N4Cc1c(N(C)C)cccc1)c1c([O]25)cccc1)(N(C)C)(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: 19.8643 ± 0.0006 Å
• b: 9.0349 ± 0.0002 Å
• c: 24.8875 ± 0.0007 Å
• α: 90°
• β: 106.793 ± 0.002°
• γ: 90°
• Cell volume: 4276.1 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1023
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1179
• Weighted residual factors for all reflections included in the refinement: 0.1404
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No