Information card for entry 4323961

Structure parameters

• Formula: C60 H84 Li6 N6 S6
• Calculated formula: C60 H84 Li6 N6 S6
• SMILES: [Li]123[S]4(c5c(cccc5)[C@H]([N]1(C)C)C)[Li]16[S]5(c7c(cccc7)[C@H]([N]1(C)C)C)[Li]14[S]4(c7c(cccc7)[C@H]([N]1(C)C)C)[Li]15[S]5(c7c(cccc7)[C@H]([N]1(C)C)C)[Li]14[S]3(c3c(cccc3)[C@H]([N]1(C)C)C)[Li]15[S]26c2c(cccc2)[C@H]([N]1(C)C)C
• Title of publication: Structural Aspects of Lithium Arenethiolate Complexes with Intramolecular Coordinating Amine Donors
• Authors of publication: Maurits D. Janssen; Evelien Rijnberg; Corine A. de Wolf; Marinus P. Hogerheide; Dennis Kruis; Huub Kooijman; Anthony L. Spek; David M. Grove; Gerard van Koten
• Journal of publication: Inorganic Chemistry
• Year of publication: 1996
• Journal volume: 35
• Pages of publication: 6735 - 6741
• a: 29.187 ± 0.006 Å
• b: 20.008 ± 0.004 Å
• c: 13.274 ± 0.003 Å
• α: 90°
• β: 90.82 ± 0.02°
• γ: 90°
• Cell volume: 7751 ± 3 ų
• Cell temperature: 423 ± 2 K
• Ambient diffraction temperature: 423 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1923
• Residual factor for significantly intense reflections: 0.093
• Weighted residual factors for all reflections: 0.2356
• Weighted residual factors for significantly intense reflections: 0.198
• Goodness-of-fit parameter for all reflections: 0.772
• Goodness-of-fit parameter for significantly intense reflections: 1.144
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKa
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No