Information card for entry 4121435

Structure parameters

• Formula: C188 H152 Ag Au2 B7 Cu8 F28 N36
• Calculated formula: C188 H152 Ag Au2 B4 Cu8 F16 N36
• SMILES: [B](F)(F)(F)[F-].[N]12c3cc4[N]5=Cc6[n](c(ccc6)C)[Cu]65[N](c5cc7[N]8=Cc9[n](c(ccc9)C)[Cu]98[N](c8cc%10[N]%11=Cc%12[n](c(ccc%12)C)[Cu]%12%11[N](c%11cc([N]%13[Cu]1([n]1c(C=2)cccc1C)[n]1c(C=%13)cccc1C)cc(c1ccc(c2cc%13cc(c2)[N]2=Cc%14[n](c(ccc%14)C)[Cu]%142[n]2c(C=[N]%14c%14cc(cc(c%14)c%14ccc(cc%14)c(c4)c3)[N]3=Cc4[n](c(ccc4)C)[Cu]43[n]3c(C=[N]4c4cc(cc(c4)c4ccc(cc4)c(c7)c5)[N]4=Cc5[n](c(ccc5)C)[Cu]54[n]4c(C=[N]5c5cc(cc(c5)c5ccc(cc5)c(c%10)c8)[N]5=Cc7[n](c(ccc7)C)[Cu]75[n]5c(C=[N]%137)cccc5C)cccc4C)cccc3C)cccc2C)cc1)c%11)=Cc1[n]%12c(ccc1)C)=Cc1[n]9c(ccc1)C)=Cc1[n]6c(ccc1)C.[Ag]([N]C#[Au]C#N)[N]#C[Au]C#N.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Empirical and Theoretical Insights into the Structural Features and Host-Guest Chemistry of M8L4 Tube Architectures.
• Authors of publication: Meng, Wenjing; League, Aaron B.; Ronson, Tanya K.; Clegg, Jack K.; Isley, 3rd, William C; Semrouni, David; Gagliardi, Laura; Cramer, Christopher J.; Nitschke, Jonathan R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 10
• Pages of publication: 3972 - 3980
• a: 23.101 ± 0.009 Å
• b: 23.101 ± 0.009 Å
• c: 46.775 ± 0.018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 24962 ± 17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 85
• Hermann-Mauguin space group symbol: P 4/n :2
• Hall space group symbol: -P 4a
• Residual factor for all reflections: 0.1175
• Residual factor for significantly intense reflections: 0.0986
• Weighted residual factors for significantly intense reflections: 0.2563
• Weighted residual factors for all reflections included in the refinement: 0.2719
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No