Information card for entry 4116308

Structure parameters

• Formula: C111 H146 B2 F4 Fe3 N6 O3 S6
• Calculated formula: C108 H110 B2 F4 Fe3 N6 O2 S6
• Title of publication: Electronic Structure of Linear Thiophenolate-Bridged Heterotrinuclear Complexes [LFeMFeL]n+ (M = Cr, Co, Fe; n= 1-3): Localized vs Delocalized Models
• Authors of publication: Thorsten Glaser; Thomas Beissel; Eckhard Bill; Thomas Weyhermüller; Volker Schünemann; Wolfram Meyer-Klaucke; Alfred X. Trautwein; Karl Wieghardt
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1999
• Journal volume: 121
• Pages of publication: 2193 - 2208
• a: 15.403 ± 0.003 Å
• b: 16.474 ± 0.003 Å
• c: 22.935 ± 0.004 Å
• α: 94.38 ± 0.03°
• β: 94.36 ± 0.03°
• γ: 91.61 ± 0.03°
• Cell volume: 5782.6 ± 1.9 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1448
• Residual factor for significantly intense reflections: 0.101
• Weighted residual factors for all reflections: 0.3183
• Weighted residual factors for significantly intense reflections: 0.2347
• Goodness-of-fit parameter for all reflections: 1.103
• Goodness-of-fit parameter for significantly intense reflections: 1.142
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No