Information card for entry 7040969

Structure parameters

• Formula: C126 H145 Cl Co3 Fe2 N25 O9
• Calculated formula: C116 H115 Cl Co3 Fe2 N25 O4
• SMILES: [Co]123([N](=Cc4[n]2cccc4)[C@@H]2c4c(CCC2)cccc4)([N](=Cc2[n]1cccc2)[C@H]1CCCc2c1cccc2)[N]#C[Fe]1(C#N)(C#N)(C#[N][Co]24([N](=Cc5[n]2cccc5)[C@H]2CCCc5c2cccc5)([N]#C[Fe](C#[N][Co]25([N]#C1)([N]([C@@H]1c6c(cccc6)CCC1)=Cc1[n]2cccc1)[N](=Cc1[n]5cccc1)[C@H]1CCCc2c1cccc2)(C#N)(C#N)(C#N)C#[N]3)[n]1ccccc1C=[N]4[C@H]1CCCc2c1cccc2)C#N.Cl(=O)(=O)(=O)[O-].[N+](CC)(CC)(CC)CC
• 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: 16.991 ± 0.009 Å
• b: 18.555 ± 0.01 Å
• c: 38.04 ± 0.02 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11993 ± 11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.2033
• Residual factor for significantly intense reflections: 0.1655
• Weighted residual factors for significantly intense reflections: 0.4035
• Weighted residual factors for all reflections included in the refinement: 0.4256
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No