Information card for entry 4114068

Structure parameters

• Formula: C80 H92 Co4 Cs N21 Ru3
• Calculated formula: C80 H92 Co4 Cs N21 Ru3
• SMILES: C1[Co]2345(C#N)(C#[N][Ru]6789%10([c]%11([c]6([c]7([c]8([c]9%11C)C)C)C)C)[N]#C[Co]6789(C#[N][Ru]%11%12%13%14([c]%15([c]%14([c]%11([c]%12([c]%13%15C)C)C)C)C)([N]#1)[N]#C[Co]1%11%12%13(C#[N][Ru]%14%15%16%17([c]%18([c]%17([c]%14([c]%15([c]%16%18C)C)C)C)C)[N]#C[Co]%14%15%16%17(C#N)(C#[N]%10)[cH]%10[cH]%17[cH]%15[cH]%14[cH]%16%10)(C#N)[cH]%10[cH]1[cH]%13[cH]%11[cH]%12%10)(C#N)[cH]1[cH]7[cH]8[cH]9[cH]61)[cH]1[cH]4[cH]5[cH]2[cH]31.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.CC#N.[Cs+]
• Title of publication: Structural Chemistry of "Defect" Cyanometalate Boxes: {Cs@[CpCo(CN)3]4[Cp*Ru]3} and {M@[Cp*Rh(CN)3]4[Cp*Ru]3} (M = NH4, Cs)
• Authors of publication: Matthew L. Kuhlman; Thomas B. Rauchfuss
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 10084 - 10092
• a: 15.414 ± 0.007 Å
• b: 25.048 ± 0.012 Å
• c: 23.332 ± 0.011 Å
• α: 90°
• β: 104.807 ± 0.01°
• γ: 90°
• Cell volume: 8709 ± 7 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.1399
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.1555
• Weighted residual factors for all reflections included in the refinement: 0.1882
• Goodness-of-fit parameter for all reflections included in the refinement: 0.876
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No