Information card for entry 4108989

Structure parameters

• Formula: C78 H30 Cl2 F20 N6 O6 Zn2
• Calculated formula: C78 H30 Cl2 F20 N6 O6 Zn2
• SMILES: [Zn@]12(Cl)[n]3c4ccc3=C(c3n1c(cc3)C(=c1[n]2c(cc1)C1=c2[n]3[Zn@]5(Cl)n6c(=C(c3cc2)c2c(c(c(c(c2F)F)F)F)F)ccc6=C(c2[n]5c(cc2)=C4C(=C1c1ccccc1)C#Cc1ccccc1)c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F.O1CCCC1.O1CCCC1.O.O.O.O
• 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: 17.0582 ± 0.0018 Å
• b: 15.5874 ± 0.0017 Å
• c: 14.5782 ± 0.0016 Å
• α: 90°
• β: 98.29 ± 0.002°
• γ: 90°
• Cell volume: 3835.7 ± 0.7 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.126
• Residual factor for significantly intense reflections: 0.0912
• Weighted residual factors for significantly intense reflections: 0.2555
• Weighted residual factors for all reflections included in the refinement: 0.292
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No