Information card for entry 4108990

Structure parameters

• Formula: C76 H56 F20 N6 Si2
• Calculated formula: C76 H56 F20 N6 Si2
• SMILES: c12C(=c3nc(cc3)C(c3c(F)c(F)c(F)c(F)c3F)=c3ccc(C(=c4ccc([nH]4)=C(c4nc(cc4)=C(c4ccc(=C(c(cc1)[nH]2)c1c(F)c(F)c(F)c(F)c1F)n4)c1c(F)c(F)c(F)c(F)c1F)C#C[Si](C(C)C)(C(C)C)C(C)C)c1c(F)c(F)c(F)c(F)c1F)n3)C#C[Si](C(C)C)(C(C)C)C(C)C
• Title of publication: Cross-Bridging Reaction of 5,20-Diethynyl Substituted Hexaphyrins to Vinylene-Bridged Hexaphyrins
• Authors of publication: Masaaki Suzuki; Atsuhiro Osuka
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 464 - 465
• a: 8.39 ± 0.005 Å
• b: 13.865 ± 0.009 Å
• c: 15.169 ± 0.007 Å
• α: 95.39 ± 0.02°
• β: 103.75 ± 0.02°
• γ: 96.1 ± 0.02°
• Cell volume: 1691.3 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1085
• Residual factor for significantly intense reflections: 0.0733
• Weighted residual factors for significantly intense reflections: 0.1976
• Weighted residual factors for all reflections included in the refinement: 0.222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No