Information card for entry 4307972

Structure parameters

• Formula: C84 H104 Cl8 Co2 N2 O8 S8
• Calculated formula: C84 H104 Cl8 Co2 N2 O8 S8
• SMILES: C1(S[Co]23(SC(=C([S]2[Co]24(SC(=C(S2)c2ccc(OC)cc2)c2ccc(cc2)OC)SC(=C([S]34)c2ccc(OC)cc2)c2ccc(OC)cc2)c2ccc(OC)cc2)c2ccc(cc2)OC)SC=1c1ccc(OC)cc1)c1ccc(cc1)OC.[N+](CC)(CC)(CC)CC.C(Cl)Cl.ClCCl.[N+](CC)(CC)(CC)CC.C(Cl)Cl.C(Cl)Cl
• 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: 18.102 ± 0.006 Å
• b: 14.679 ± 0.005 Å
• c: 17.638 ± 0.006 Å
• α: 90°
• β: 105.69 ± 0.007°
• γ: 90°
• Cell volume: 4512 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0605
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.1082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No