Information card for entry 4307714

Structure parameters

• Formula: C50 H95 F24 Fe4 N17 O10 P4
• Calculated formula: C50 H95 F24 Fe4 N17 O10 P4
• SMILES: C12C[N]34CC[N]5(CC[N](CC3)(C)[Fe]345([O]=1)[O]=C1C[N]45CC[N]6(CC[N](CC4)(C)[Fe]456([O]=C5C[N]67CC[N]8(CC[N](CC6)(C)[Fe]78(O5)([O]=C5C[N]67CC[N]8(CC[N](CC6)(C)[Fe]78(O2)(O5)O4)C)O3)C)O1)C)C.CC#N.CC#N.CC#N.CC#N.CC#N.F[P](F)(F)(F)(F)[F-].F[P](F)(F)(F)([F-])F.F[P]([F-])(F)(F)(F)F.F[P](F)(F)(F)([F-])F
• Title of publication: Synthesis, Molecular Structure, and Catalytic Potential of the Tetrairon Complex [Fe4(N3O2-L)4(μ-O)2]4+ (L = 1-Carboxymethyl-4,7-dimethyl-1,4,7-triazacyclononane)
• Authors of publication: Vladimir B. Romakh; Bruno Therrien; Georg Süss-Fink; Georgiy B. Shul'pin
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 3166 - 3175
• a: 22.6727 ± 0.0018 Å
• b: 14.8307 ± 0.0008 Å
• c: 23.3878 ± 0.0019 Å
• α: 90°
• β: 99.387 ± 0.01°
• γ: 90°
• Cell volume: 7758.9 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• 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: 0.2013
• Residual factor for significantly intense reflections: 0.0701
• Weighted residual factors for significantly intense reflections: 0.1667
• Weighted residual factors for all reflections included in the refinement: 0.2037
• Goodness-of-fit parameter for all reflections included in the refinement: 0.745
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No