Information card for entry 7055769

Structure parameters

• Common name: Li(bimcaiPr)LiI(DME)
• Formula: C36 H47 I Li2 N5 O2
• Calculated formula: C36 H47 I Li2 N5 O2
• SMILES: I[Li]1[N]23c4c(N5C=1N(C=C5)C(C)C)cc(C(C)(C)C)cc4c1cc(cc(N4C(N(C=C4)C(C)C)=[Li]42[O](C)CC[O]4C)c31)C(C)(C)C
• Title of publication: Optimised synthesis of monoanionic bis(NHC)-pincer ligand precursors and their Li-complexes
• Authors of publication: Jürgens, Eva; Buys, Kai N.; Schmidt, Anna-Theresa; Furfari, Samantha K.; Cole, Marcus L.; Moser, Michael; Rominger, Frank; Kunz, Doris
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 11
• Pages of publication: 9160
• a: 29.213 ± 0.009 Å
• b: 13.853 ± 0.004 Å
• c: 22.665 ± 0.007 Å
• α: 90°
• β: 103.529 ± 0.014°
• γ: 90°
• Cell volume: 8918 ± 5 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1762
• Residual factor for significantly intense reflections: 0.0662
• Weighted residual factors for significantly intense reflections: 0.1943
• Weighted residual factors for all reflections included in the refinement: 0.2578
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9636
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No