Information card for entry 4108988

Structure parameters

• Formula: C76 H58 F20 N6 Si2
• Calculated formula: C76 H58 F20 N6 Si2
• SMILES: [Si](C1=C(C2=c3[nH]c(=C(c4nc(=C(c5[nH]c(cc5)C1=c1[nH]c(=C(c5nc(=C(c6[nH]c2cc6)c2c(c(c(c(c2F)F)F)F)F)cc5)c2c(c(c(c(c2F)F)F)F)F)cc1)c1c(c(c(c(c1F)F)F)F)F)cc4)c1c(c(c(c(c1F)F)F)F)F)cc3)C#C[Si](C(C)C)(C(C)C)C(C)C)(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: 12.432 ± 0.004 Å
• b: 17.46 ± 0.005 Å
• c: 31.649 ± 0.009 Å
• α: 90°
• β: 101.751 ± 0.012°
• γ: 90°
• Cell volume: 6726 ± 3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.223
• Residual factor for significantly intense reflections: 0.0758
• Weighted residual factors for significantly intense reflections: 0.1636
• Weighted residual factors for all reflections included in the refinement: 0.2246
• Goodness-of-fit parameter for all reflections included in the refinement: 0.862
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No