Information card for entry 4078367

Structure parameters

• Formula: C48 H72 Li4 N12
• Calculated formula: C48 H72 Li4 N12
• SMILES: [Li]123[N]4(=C(c5ccccc5)N(C)CC[N]1(C)C)[Li]15[N]67=C(c8ccccc8)N(C)CC[N]([Li]6([N]62[Li]47[N](CCN(C=6c2ccccc2)C)(C)C)[N]31=C(c1ccccc1)N(C)CC[N]5(C)C)(C)C
• Title of publication: Inhibition of the Cyclotrimerization of Benzonitrile and the Likely Mechanism of the Cyclotrimerization Process: Structure of a New Tetrameric α-Amino Lithium Imide DemonstratingIntramolecular Stabilization of the Metal Centers
• Authors of publication: Davies, Robert P.; Raithby, Paul R.; Shields, Gregory P.; Snaith, Ronald; Wheatley, Andrew E. H.
• Journal of publication: Organometallics
• Year of publication: 1997
• Journal volume: 16
• Journal issue: 10
• Pages of publication: 2223
• a: 11.138 ± 0.01 Å
• b: 11.151 ± 0.011 Å
• c: 22.143 ± 0.025 Å
• α: 90.56 ± 0.09°
• β: 100.55 ± 0.08°
• γ: 112.24 ± 0.08°
• Cell volume: 2493 ± 5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0914
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for all reflections: 0.175
• Weighted residual factors for significantly intense reflections: 0.15
• Goodness-of-fit parameter for all reflections: 1.035
• Goodness-of-fit parameter for significantly intense reflections: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No