Information card for entry 1519747

Structure parameters

• Formula: C157 H115 F15 Gd4 N72 O39 S6
• Calculated formula: C157 H115 F15 Gd4 N72 O39 S6
• SMILES: [Gd]123456([OH2])([OH][Gd]789%10([OH2])([n]%11c(C(=N/N=C(/c%12ccccn%12)N)O7)cccc%11C(=N\N=C(\c7ccccn7)N)\O8)([n]7c(C(=N[N]4=C(c4cccc[n]34)N)[O]59)cccc7C(=NN=C(N)c3ccccn3)O%10)[O]6C(c3cccc(c4[nH]nc(c5ccccn5)n4)n3)=N/N=C(/c3ccccn3)N)[n]3c(C(=N/N=C(/c4ccccn4)N)O1)cccc3C(=N/N=C(/c1ccccn1)N)O2.[Gd]123456([OH2])([OH][Gd]789%10([OH2])([n]%11c(C(=NN=C(N)c%12ccccn%12)O7)cccc%11C(=N/N=C(/c7ccccn7)N)O8)([n]7c(C(=N[N]4=C(N)c4cccc[n]34)[O]59)cccc7C(=N/N=C(c3ccccn3)\N)O%10)[O]6C(c3cccc(c4[nH]nc(c5ccccn5)n4)n3)=N/N=C(/c3ccccn3)N)[n]3c(C(=N/N=C(c4ccccn4)\N)O1)cccc3C(=N/N=C(c1ccccn1)\N)O2.C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].C(F)(F)(F)S(=O)(=O)[O-].[O-]S(=O)(=O)[O-]
• Title of publication: C157H115F15Gd4N72O39S6
• Authors of publication: Matthews, Craig J.; Horton, Peter N.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2005
• Pages of publication: 1062
• a: 16.414 ± 0.002 Å
• b: 17.763 ± 0.005 Å
• c: 39.364 ± 0.009 Å
• α: 89.111 ± 0.018°
• β: 78.093 ± 0.014°
• γ: 78.667 ± 0.014°
• Cell volume: 11007 ± 4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2095
• Residual factor for significantly intense reflections: 0.1232
• Weighted residual factors for significantly intense reflections: 0.3229
• Weighted residual factors for all reflections included in the refinement: 0.3694
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No