Information card for entry 4112302

Structure parameters

• Formula: C44 H8 Cu F20 N4
• Calculated formula: C44 H8 Cu F20 N4
• SMILES: C1(=c2ccc3=C(c4c(F)c(c(c(F)c4F)F)F)c4[n]5[Cu]6(n23)[n]2c(=C(c3c(F)c(F)c(F)c(F)c3F)c3ccc(C(=c5cc4)c4c(F)c(F)c(F)c(c4F)F)n63)ccc12)c1c(F)c(F)c(F)c(c1F)F
• Title of publication: Thermal Splitting of Bis-Cu(II) Octaphyrin(1.1.1.1.1.1.1.1) into Two Cu(II) Porphyrins
• Authors of publication: Yasuo Tanaka; Wataru Hoshino; Soji Shimizu; Katsuyuki Youfu; Naoki Aratani; Norihiko Maruyama; Shizuo Fujita; Atsuhiro Osuka
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 3046 - 3047
• a: 20.2403 ± 0.0009 Å
• b: 20.2403 ± 0.0009 Å
• c: 24.0482 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 8531.9 ± 0.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0502
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1178
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No