Information card for entry 4116306

Structure parameters

• Formula: C81 H114 Cl2 Cr F6 Fe2 N6 O9 P S6
• Calculated formula: C81 H114 Cl2 Cr F6 Fe2 N6 O9 P S6
• SMILES: [Fe]12345[S]6[Cr]789([S]1c1cc(C(C)(C)C)ccc1C[N]14CC[N]3(CC[N]5(CC1)Cc1c([S]27)cc(C(C)(C)C)cc1)Cc1c6cc(C(C)(C)C)cc1)[S]1[Fe]2345[S]8c6cc(C(C)(C)C)ccc6C[N]64CC[N]3(CC[N]5(CC6)Cc3c([S]92)cc(C(C)(C)C)cc3)Cc2c1cc(C(C)(C)C)cc2.[P](F)(F)(F)(F)(F)[F-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O=C(C)C
• 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: 20.488 ± 0.004 Å
• b: 17.89 ± 0.004 Å
• c: 25.116 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9206 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 10
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1216
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for all reflections: 0.2147
• Weighted residual factors for significantly intense reflections: 0.1671
• Goodness-of-fit parameter for all reflections: 0.987
• Goodness-of-fit parameter for significantly intense reflections: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No