Information card for entry 4307965

Structure parameters

• Formula: C74 H80 Fe2 O10 S8
• Calculated formula: C74 H80 Fe2 O10 S8
• SMILES: C1(S[Fe]234(SC=1c1ccc(OC)cc1)[S](C(c1ccc(OC)cc1)=C(S2)c1ccc(OC)cc1)[Fe]124(SC(=C(S1)c1ccc(OC)cc1)c1ccc(cc1)OC)SC(=C([S]32)c1ccc(OC)cc1)c1ccc(OC)cc1)c1ccc(cc1)OC.O(C)C(C)(C)C.O(C)C(C)(C)C
• Title of publication: Reversible, Electrochemically Controlled Binding of Phosphine to Iron and Cobalt Bis(dithiolene) Complexes
• Authors of publication: Rongmin Yu; Kuppuswamy Arumugam; Ashok Manepalli; Yvon Tran; Russell Schmehl; Heiko Jacobsen; James P. Donahue
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 5131 - 5133
• a: 28.006 ± 0.004 Å
• b: 9.3751 ± 0.0015 Å
• c: 27.169 ± 0.004 Å
• α: 90°
• β: 100.938 ± 0.002°
• γ: 90°
• Cell volume: 7003.9 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0801
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1283
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No