Information card for entry 4307967

Structure parameters

• Formula: C96 H128 Fe2 N2 O8 S8
• Calculated formula: C96 H128 Fe2 N2 O8 S8
• SMILES: C1(=C(S[Fe]23(S1)SC(=C([S]2[Fe]12(SC(=C(S1)c1ccc(OC)cc1)c1ccc(cc1)OC)SC(=C([S]32)c1ccc(OC)cc1)c1ccc(OC)cc1)c1ccc(OC)cc1)c1ccc(OC)cc1)c1ccc(OC)cc1)c1ccc(cc1)OC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
• 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: 17.0266 ± 0.0011 Å
• b: 15.1377 ± 0.001 Å
• c: 18.1196 ± 0.0012 Å
• α: 90°
• β: 102.853 ± 0.001°
• γ: 90°
• Cell volume: 4553.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0592
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1155
• Weighted residual factors for all reflections included in the refinement: 0.1223
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No