Information card for entry 4338720

Structure parameters

• Formula: C217 H260 B Co6 F4 Fe4 N50 O17
• Calculated formula: C217 H208 B Co6 F4 Fe4 N50 O16
• SMILES: [Co]123([N]([C@@H](c4ccccc4)C)=Cc4cccc[n]14)([N]([C@@H](c1ccccc1)C)=Cc1cccc[n]21)[N]#C[Fe]1(C#[N][Co]24([N]([C@@H](c5ccccc5)C)=Cc5cccc[n]25)([N]([C@@H](c2ccccc2)C)=Cc2cccc[n]42)[N]#C[Fe]2(C#[N][Co]45([N]([C@@H](c6ccccc6)C)=Cc6cccc[n]46)([N]([C@@H](c4ccccc4)C)=Cc4cccc[n]54)[N]#C[Fe](C#[N][Co]45([N]([C@@H](c6ccccc6)C)=Cc6cccc[n]46)([N]([C@@H](c4ccccc4)C)=Cc4cccc[n]54)[N]#C[Fe](C#[N]3)(C#[N][Co]34([N]([C@@H](c5ccccc5)C)=Cc5cccc[n]35)([N]([C@@H](c3ccccc3)C)=Cc3cccc[n]43)[N]#C2)(C#N)(C#N)C#N)(C#[N][Co]23([N]([C@@H](c4ccccc4)C)=Cc4cccc[n]24)([N]([C@@H](c2ccccc2)C)=Cc2cccc[n]32)[N]#C1)(C#N)(C#N)C#N)(C#N)(C#N)C#N)(C#N)(C#N)C#N.[B](F)(F)(F)[F-].C(C)[N+](CC)(CC)CC.C(C)[N+](CC)(CC)CC.OC.OC.OC.CO.CO.O.O.OC.O.O.O.O.O.OC.OC.OC
• Title of publication: Cyanide-bridged decanuclear cobalt-iron cage.
• Authors of publication: Shiga, Takuya; Tetsuka, Tamaki; Sakai, Kanae; Sekine, Yoshihiro; Nihei, Masayuki; Newton, Graham N.; Oshio, Hiroki
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 12
• Pages of publication: 5899 - 5901
• a: 22.959 ± 0.012 Å
• b: 29.15 ± 0.015 Å
• c: 34.113 ± 0.018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 22830 ± 2 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 8
• 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: 0.3009
• Residual factor for significantly intense reflections: 0.1352
• Weighted residual factors for significantly intense reflections: 0.2993
• Weighted residual factors for all reflections included in the refinement: 0.3468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.243
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No