Information card for entry 4078979

Structure parameters

• Formula: C28 H28 N4 O3 Ti
• Calculated formula: C28 H28 N4 O3 Ti
• SMILES: [Ti]1234(Oc5c(C=[N]3Cc3n4ccc3)cccc5)Oc3c(C=[N]1Cc1n2ccc1)cccc3.O1CCCC1
• 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: 11.623 ± 0.002 Å
• b: 18.586 ± 0.004 Å
• c: 11.286 ± 0.002 Å
• α: 90°
• β: 93.94 ± 0.03°
• γ: 90°
• Cell volume: 2432.3 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0833
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1365
• Weighted residual factors for all reflections included in the refinement: 0.1568
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No