Information card for entry 4518347

Structure parameters

• Formula: C110 H94 N10 O16 Rh2
• Calculated formula: C110 H94 N10 O16 Rh2
• SMILES: [Rh]1234([Rh]([O]=C(O1)c1ccc5ccccc5c1c1c5ccccc5ccc1NC(=O)OC)(OC(=[O]2)c1ccc2ccccc2c1c1c2ccccc2ccc1NC(=O)OC)([O]=C(O3)c1ccc2ccccc2c1c1c2ccccc2ccc1NC(=O)OC)(OC(=[O]4)c1ccc2ccccc2c1c1c2ccccc2ccc1NC(=O)OC)[N]#CCC)[N]#CCC.N#CCC.N#CCC.N#CCC.N#CCC
• Title of publication: Conformational Control in Dirhodium(II) Paddlewheel Catalysts Supported by Chalcogen-Bonding Interactions for Stereoselective Intramolecular C–H Insertion Reactions
• Authors of publication: Murai, Takuya; Lu, Wenjie; Kuribayashi, Toshifumi; Morisaki, Kazuhiro; Ueda, Yoshihiro; Hamada, Shohei; Kobayashi, Yusuke; Sasamori, Takahiro; Tokitoh, Norihiro; Kawabata, Takeo; Furuta, Takumi
• Journal of publication: ACS Catalysis
• Year of publication: 2020
• Pages of publication: 568 - 578
• a: 10.4116 ± 0.0004 Å
• b: 15.2831 ± 0.0003 Å
• c: 16.3622 ± 0.0005 Å
• α: 71.608 ± 0.0013°
• β: 89.077 ± 0.0014°
• γ: 85.189 ± 0.003°
• Cell volume: 2461.74 ± 0.13 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0726
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1037
• Weighted residual factors for all reflections included in the refinement: 0.1146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No