Information card for entry 7028150

Structure parameters

• Formula: C24 H60 Li2 N8 O2 P2
• Calculated formula: C24 H60 Li2 N8 O2 P2
• SMILES: [O](=P(N(C)C)(N(C)C)N(C)C)[Li]123[NH]4[C]5(=[CH2][Li]45([O]=P(N(C)C)(N(C)C)N(C)C)[NH]3[C]1(=[CH2]2)C(C)(C)C)C(C)(C)C
• Title of publication: Alkali metal‒1-azaallyl complexes: X-ray crystallographic, NMR spectroscopic and ab initio calculational studies
• Authors of publication: Armstrong, David R.; Clegg, William; Dunbar, Lorraine; Liddle, Stephen T.; MacGregor, Murray; Mulvey, Robert E.; Reed, David; Quinn, Susan A.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1998
• Journal issue: 20
• Pages of publication: 3431
• a: 23.163 ± 0.002 Å
• b: 15.174 ± 0.0014 Å
• c: 10.1786 ± 0.0009 Å
• α: 90°
• β: 101.871 ± 0.002°
• γ: 90°
• Cell volume: 3501 ± 0.5 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 6
• 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: 0.1535
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.1271
• Weighted residual factors for all reflections included in the refinement: 0.1586
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No