Information card for entry 7028149

Structure parameters

• Formula: C42 H108 N14 Na2 O4 P4
• Calculated formula: C42 H108 N14 Na2 O4 P4
• SMILES: [Na]1([O]=P(N(C)C)(N(C)C)N(C)C)([O]=P(N(C)C)(N(C)C)N(C)C)[NH](/C(C(C)(C)C)=C\CCC)[Na]([O]=P(N(C)C)(N(C)C)N(C)C)([O]=P(N(C)C)(N(C)C)N(C)C)[NH]1/C(C(C)(C)C)=C\CCC
• 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: 10.6067 ± 0.0008 Å
• b: 19.4806 ± 0.0014 Å
• c: 15.1869 ± 0.0011 Å
• α: 90°
• β: 97.68 ± 0.002°
• γ: 90°
• Cell volume: 3109.8 ± 0.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0888
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1132
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No