Information card for entry 4085159

Structure parameters

• Formula: C38 H68 N2 Si2 Ti
• Calculated formula: C38 H68 N2 Si2 Ti
• SMILES: N([Si](C1[C]2(=[CH]3[C]45=[CH](C[C@H]6C[C@@H]4C6(C)C)[Ti]46781235C([C]4(=[CH]6[C]17=[CH]8C[C@H]2C[C@@H]1C2(C)C)C)[Si](N(CC)CC)(C)C)C)(C)C)(CC)CC
• Title of publication: Synthesis and Characterization of N-Donor-Functionalized Enantiomerically Pure Pentadienyl Ligands Derived from (1R)-(−)-Myrtenal
• Authors of publication: Fecker, Ann Christin; Crăciun, Bogdan-Florin; Schweyen, Peter; Freytag, Matthias; Jones, Peter G.; Walter, Marc D.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 1
• Pages of publication: 146
• a: 20.3829 ± 0.0006 Å
• b: 9.3659 ± 0.0002 Å
• c: 11.5616 ± 0.0004 Å
• α: 90°
• β: 118.629 ± 0.004°
• γ: 90°
• Cell volume: 1937.31 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0259
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for significantly intense reflections: 0.0675
• Weighted residual factors for all reflections included in the refinement: 0.0677
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No