Information card for entry 4124914

Structure parameters

• Formula: C136 H108 F48 N36 O32 S16 Zn4
• Calculated formula: C124 H108 F12 N30 O8 S4 Zn4
• SMILES: C1C[N]2=Cc3ccc4c[n]3[Zn]3562[N]2CCN1CC[N]5=Cc1ccc(c5cc7c8ccc9C=[N]%10CCN%11CC[N]%12=Cc%13ccc%14c[n]%13[Zn]%13%10%12([n]%10cc(c%12cc(c%15ccc(C=2)[n]3c%15)cc(c%12)c2c[n]3c(cc2)C=[N]2CCN%12CC[N]%15=Cc%16[n]%17cc(c%18cc4cc(c%18)c4c[n]%18c(cc4)C=[N]4CCN%19CC[N]%20=Cc%21[n](cc(c%22cc%14cc(c%22)c%14c[n]%22[Zn]32%15%17[N](CC%12)=Cc%22cc%14)cc%21)[Zn]2%184%20[n]3cc(c(c5)c7)ccc3C=[N]2CC%19)cc%16)ccc%10C=[N]%13CC%11)[n]9c8)c[n]61.O=S(=O)(C(F)(F)F)N=S([O-])(=O)C(F)(F)F.O=S(=O)(C(F)(F)F)N=S([O-])(=O)C(F)(F)F
• Title of publication: Sequence-Dependent Guest Release Triggered by Orthogonal Chemical Signals.
• Authors of publication: Castilla, Ana M.; Ronson, Tanya K.; Nitschke, Jonathan R.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 7
• Pages of publication: 2342 - 2351
• a: 32.4651 ± 0.0017 Å
• b: 31.6257 ± 0.0014 Å
• c: 23.6124 ± 0.0011 Å
• α: 90°
• β: 117.268 ± 0.002°
• γ: 90°
• Cell volume: 21549.5 ± 1.8 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1398
• Residual factor for significantly intense reflections: 0.1185
• Weighted residual factors for significantly intense reflections: 0.3286
• Weighted residual factors for all reflections included in the refinement: 0.3474
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No