Information card for entry 7133923

Structure parameters

• Chemical name: aquacarbonyl(5,10,15,20-tetrakis(4-(7-tert-butyl)-pyrene-2-yl)phenyl)porphyrinato)ruthenium(II)
• Formula: C125 H92 N4 O2 Ru
• Calculated formula: C125 H92 N4 O2 Ru
• Title of publication: Development of a Ru–porphyrin-based supramolecular framework catalyst for styrene epoxidation
• Authors of publication: Yoneda, Akira; Watanabe, Taito; Kosugi, Kento; Takahara, Teppei; Kusaka, Shinpei; Matsuda, Ryotaro; Saga, Yutaka; Kambe, Tetsuya; Kondo, Mio; Masaoka, Shigeyuki
• Journal of publication: Chemical Communications
• Year of publication: 2024
• a: 7.886 ± 0.0006 Å
• b: 16.7298 ± 0.001 Å
• c: 19.9827 ± 0.001 Å
• α: 112.717 ± 0.005°
• β: 94.736 ± 0.005°
• γ: 95.806 ± 0.005°
• Cell volume: 2398 ± 0.3 ų
• Cell temperature: 122.8 ± 0.6 K
• Ambient diffraction temperature: 123.15 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: 0.1569
• Residual factor for significantly intense reflections: 0.0638
• Weighted residual factors for significantly intense reflections: 0.1149
• Weighted residual factors for all reflections included in the refinement: 0.1417
• Goodness-of-fit parameter for all reflections included in the refinement: 0.948
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No