Information card for entry 1549005

Structure parameters

• Formula: C40 H68 Li2 N6
• Calculated formula: C40 H68 Li2 N6
• SMILES: [n]12(c(ccc1C[N]13C[C@@H](C[C@H](C1)C)C)C[N]14C[C@@H](C[C@@H](C1)C)C)[Li]31[n]3(c(ccc3C[N]13C[C@@H](C[C@@H](C3)C)C)C[N]13C[C@H](C)C[C@H](C1)C)[Li]234.[n]12(c(ccc1C[N]13C[C@H](C[C@@H](C1)C)C)C[N]14C[C@H](C[C@H](C1)C)C)[Li]31[n]3(c(ccc3C[N]13C[C@H](C[C@H](C3)C)C)C[N]13C[C@@H](C)C[C@@H](C1)C)[Li]234
• Title of publication: Benchmarking lithium amide <i>versus</i> amine bonding by charge density and energy decomposition analysis arguments.
• Authors of publication: Engelhardt, Felix; Maaß, Christian; Andrada, Diego M.; Herbst-Irmer, Regine; Stalke, Dietmar
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 12
• Pages of publication: 3111 - 3121
• a: 13.864 ± 0.003 Å
• b: 30.46 ± 0.003 Å
• c: 9.851 ± 0.002 Å
• α: 90°
• β: 105.18 ± 0.02°
• γ: 90°
• Cell volume: 4014.9 ± 1.3 ų
• Cell temperature: 105 ± 2 K
• Ambient diffraction temperature: 105 ± 2 K
• Number of distinct elements: 4
• 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: 0.0652
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No