Information card for entry 1515472

Structure parameters

• Formula: C264 H288 N16 S4 Zn4
• Calculated formula: C264 H288 N16 S4 Zn4
• SMILES: [Zn]123n4c5=C(c6[n]1c(=C(c1n2c(C(=c2[n]3c3C=c4c(c5)c4sc(c5c7=Cc8[n]9[Zn]%10%11n%12c(C(=c%13[n]%10c(C(=c(n7%11)c5)c5cc(cc(c5)C(C)(C)C)C(C)(C)C)cc%13)c5cc(cc(c5)C(C)(C)C)C(C)(C)C)ccc%12C(=c9cc8c5sc(c7c8[n]9[Zn]%10%11n%12c(=C(c%13[n]%10c(=C(c%10n%11c(C(=c9c7)c7cc(cc(c7)C(C)(C)C)C(C)(C)C)cc%10)c7cc(cc(c7)C(C)(C)C)C(C)(C)C)cc%13)c7cc(cc(c7)C(C)(C)C)C(C)(C)C)cc(c%12=C8)c7sc(c8c9=Cc%10[n]%11[Zn]%12%13n%14c(C(=c%15[n]%12c(C(=c(n9%13)c8)c8cc(cc(c8)C(C)(C)C)C(C)(C)C)cc%15)c8cc(cc(c8)C(C)(C)C)C(C)(C)C)ccc%14C(=c%11cc%10c8sc(c3c2)cc8)c2cc(cc(c2)C(C)(C)C)C(C)(C)C)cc7)cc5)c2cc(cc(c2)C(C)(C)C)C(C)(C)C)cc4)c2cc(cc(c2)C(C)(C)C)C(C)(C)C)cc1)c1cc(cc(c1)C(C)(C)C)C(C)(C)C)cc6)c1cc(cc(c1)C(C)(C)C)C(C)(C)C
• Title of publication: A β-to-β 2,5-thienylene-bridged cyclic porphyrin tetramer: its rational synthesis and 1 : 2 binding mode with C60
• Authors of publication: Song, Jianxin; Aratani, Naoki; Shinokubo, Hiroshi; Osuka, Atsuhiro
• Journal of publication: Chemical Science
• Year of publication: 2011
• Journal volume: 2
• Journal issue: 4
• Pages of publication: 748
• a: 41.392 ± 0.014 Å
• b: 41.392 ± 0.014 Å
• c: 22.518 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 38580 ± 2 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 122
• Hermann-Mauguin space group symbol: I -4 2 d
• Hall space group symbol: I -4 2bw
• Residual factor for all reflections: 0.2196
• Residual factor for significantly intense reflections: 0.086
• Weighted residual factors for significantly intense reflections: 0.211
• Weighted residual factors for all reflections included in the refinement: 0.2413
• Goodness-of-fit parameter for all reflections included in the refinement: 0.715
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No