Information card for entry 4104424

Structure parameters

• Formula: C76 H58 F20 N6 Si2
• Calculated formula: C76 H58 F20 N6 Si2
• SMILES: [Si](C#CC1=c2[nH]c(cc2)=C(c2c(F)c(F)c(F)c(F)c2F)c2nc(=C(c3c(F)c(F)c(F)c(F)c3F)c3[nH]c(C(=c4[nH]c(=C(c5[nH]c(C(=c6nc1cc6)c1c(F)c(F)c(F)c(F)c1F)cc5)c1c(F)c(F)c(F)c(F)c1F)cc4)C#C[Si](C(C)C)(C(C)C)C(C)C)cc3)cc2)(C(C)C)(C(C)C)C(C)C
• Title of publication: Aromatic versus Antiaromatic Effect on Photophysical Properties of Conformationally Lockedtrans-Vinylene-Bridged Hexaphyrins
• Authors of publication: Min-Chul Yoon; Sung Cho; Masaaki Suzuki; Atsuhiro Osuka; Dongho Kim
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 7360 - 7367
• a: 16.21 ± 0.004 Å
• b: 20.391 ± 0.005 Å
• c: 23.229 ± 0.006 Å
• α: 90°
• β: 98.095 ± 0.012°
• γ: 90°
• Cell volume: 7602 ± 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: 0.1556
• Residual factor for significantly intense reflections: 0.1267
• Weighted residual factors for significantly intense reflections: 0.3595
• Weighted residual factors for all reflections included in the refinement: 0.3746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.322
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No