Information card for entry 7040968

Structure parameters

• Formula: C142 H194 Cl Co3 Fe2 N25 O17
• Calculated formula: C116 H104 Cl Co3 Fe2 N25 O4
• SMILES: [Co]123([N](=Cc4cccc[n]24)[C@H]2CCCc4c2cccc4)([N](=Cc2cccc[n]32)[C@H]2CCCc3ccccc23)[N]#C[Fe]2(C#[N][Co]34([N](=Cc5cccc[n]45)[C@@H]4c5ccccc5CCC4)([N](=Cc4[n]3cccc4)[C@H]3CCCc4ccccc34)[N]#C[Fe](C#[N][Co]34([N](=Cc5cccc[n]35)[C@H]3CCCc5ccccc35)([N](=Cc3cccc[n]43)[C@H]3CCCc4c3cccc4)[N]#C2)(C#[N]1)(C#N)(C#N)C#N)(C#N)(C#N)C#N.[N+](CC)(CC)(CC)CC.Cl(=O)(=O)(=O)[O-]
• Title of publication: Solvent-induced on/off switching of intramolecular electron transfer in a cyanide-bridged trigonal bipyramidal complex.
• Authors of publication: Wei, Rong-Jia; Nakahara, Ryohei; Cameron, Jamie M.; Newton, Graham N.; Shiga, Takuya; Sagayama, Hajime; Kumai, Reiji; Murakami, Youichi; Oshio, Hiroki
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 43
• Pages of publication: 17104 - 17107
• a: 17.278 ± 0.002 Å
• b: 18.94 ± 0.002 Å
• c: 48.462 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 15859 ± 3 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.19
• Residual factor for significantly intense reflections: 0.0741
• Weighted residual factors for significantly intense reflections: 0.1413
• Weighted residual factors for all reflections included in the refinement: 0.1579
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No