Information card for entry 4085396

Structure parameters

• Common name: 4 in manuscript
• Formula: C39 H56 Br Li N4 O2
• Calculated formula: C39 H56 Br Li N4 O2
• SMILES: [Li]1(Br)(=C2N(C=CN2CN2C=1N(C=C2)c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)[O]1CCCC1.O1CCCC1
• Title of publication: Lithium Complexes of Neutral Bis-NHC Ligands
• Authors of publication: Brendel, Matthias; Wenz, Jan; Shishkov, Igor V.; Rominger, Frank; Hofmann, Peter
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 3
• Pages of publication: 669
• a: 21.441 ± 0.0017 Å
• b: 14.6684 ± 0.0012 Å
• c: 15.74 ± 0.0013 Å
• α: 90°
• β: 129.094 ± 0.001°
• γ: 90°
• Cell volume: 3842 ± 0.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0707
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No