Information card for entry 4085154

Structure parameters

• Formula: C36 H42 Cr
• Calculated formula: C36 H42 Cr
• SMILES: C1[C]2(=[CH]3[C]45=[CH](C[C@H]6C[C@@H]4C6(C)C)[Cr]46781235C[C]4(=[CH]6[C]17=[CH]8C[C@H]2C[C@@H]1C2(C)C)c1ccccc1)c1ccccc1
• 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: 18.2976 ± 0.0012 Å
• b: 8.4153 ± 0.0004 Å
• c: 10.3168 ± 0.0006 Å
• α: 90°
• β: 118.956 ± 0.008°
• γ: 90°
• Cell volume: 1389.99 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0232
• Residual factor for significantly intense reflections: 0.0227
• Weighted residual factors for significantly intense reflections: 0.0571
• Weighted residual factors for all reflections included in the refinement: 0.0574
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No