Information card for entry 4319670

Structure parameters

• Formula: C22 H53 Li N6 P2 S2
• Calculated formula: C22 H53 Li N6 P2 S2
• SMILES: [S]1=P2(N(C(C)(C)C)P(=S)(N2C(C)(C)C)NC(C)(C)C)N(C(C)(C)C)[Li]21[N](C)(C)CC[N]2(C)C
• Title of publication: Preparation and X-ray Structures of Alkali-Metal Derivatives of the Ambidentate Anions [tBuN(E)P(μ-NtBu)2P(E)NtBu]2- (E = S, Se) and [tBuN(Se)P(μ-NtBu)2PN(H)tBu)]-
• Authors of publication: Tristram Chivers; Mark Krahn; Masood Parvez; Gabriele Schatte
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 2547 - 2553
• a: 10.477 ± 0.003 Å
• b: 10.455 ± 0.004 Å
• c: 29.375 ± 0.007 Å
• α: 90°
• β: 96.96 ± 0.03°
• γ: 90°
• Cell volume: 3193.9 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 170 ± 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: 0.1556
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.1568
• Weighted residual factors for all reflections included in the refinement: 0.1929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No