Information card for entry 7133922

Structure parameters

• Common name: Ru(BPPy)(CO)(MeCN)
• Chemical name: acetonitrilecarbonyl{5,10,15,20-tetrakis(4-(7-tert-butyl)-pyrene-2-yl)phenyl)porphyrinato}ruthenium(II)
• Formula: C136 H108 Cl3 N9 O Ru
• Calculated formula: C136 H108 Cl3 N9 O 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: 15.3821 ± 0.0002 Å
• b: 16.7184 ± 0.0004 Å
• c: 23.3719 ± 0.0003 Å
• α: 102.612 ± 0.002°
• β: 104.135 ± 0.001°
• γ: 93.651 ± 0.001°
• Cell volume: 5644.16 ± 0.18 ų
• Cell temperature: 123 ± 0.1 K
• Ambient diffraction temperature: 123.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1148
• Residual factor for significantly intense reflections: 0.082
• Weighted residual factors for significantly intense reflections: 0.2286
• Weighted residual factors for all reflections included in the refinement: 0.2499
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No