Information card for entry 1519565

Structure parameters

• Formula: C60 H66 F18 N30 O34 Pb4 S6
• Calculated formula: C60 H66 F18 N30 O34 Pb4 S6
• SMILES: [Pb]123([n]4ccccc4C4=N[N]5[Pb]67([n]8c(C=5N)cc5C(N)=[N]9[Pb]%10([n]5c8)([O]5[Pb]8([n]%11c(C5=N9)cccc%11)[n]5c(C(=N[NH+]=C(c9cc(C(=NNC(c%11cccc[n]6%11)=[O]7)N)ncn9)N)O8)cccc5)[n]5c(C(NN=C(c6cc(C(=[NH+]N=C(c7cccc[n]27)O3)N)ncn6)N)=[O]%10)cccc5)[O]14)OS(=O)(C(F)(F)F)=O.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-])C(F)(F)F.O.O.O.O.O.O.O.O.O.O
• Title of publication: C60H66F18N30O34Pb4S6
• Authors of publication: Matthews, Craig J.; Davis, Lisa; Horton, Peter N.; Hursthouse, Michael B.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2003
• Pages of publication: 971
• a: 12.7864 ± 0.0005 Å
• b: 17.1825 ± 0.0007 Å
• c: 22.7443 ± 0.0008 Å
• α: 99.355 ± 0.002°
• β: 99.419 ± 0.003°
• γ: 99.681 ± 0.004°
• Cell volume: 4765.7 ± 0.3 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: 0.0358
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No