Information card for entry 4518346

Structure parameters

• Formula: C98 H66 Cl6 F12 N4 O14 Rh2
• Calculated formula: C98 H66 Cl6 F12 N4 O14 Rh2
• SMILES: [Rh]1234([Rh]([OH]CC)([O]=C(O1)c1ccc5ccccc5c1c1c(ccc5ccccc15)NC(=O)C(F)(F)F)(OC(=[O]2)c1ccc2ccccc2c1c1c(ccc2ccccc12)NC(=O)C(F)(F)F)([O]=C(O3)c1ccc2ccccc2c1c1c(ccc2ccccc12)NC(=O)C(F)(F)F)OC(=[O]4)c1ccc2ccccc2c1c1c(ccc2ccccc12)NC(=O)C(F)(F)F)[OH]CC.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• 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: 14.4646 ± 0.0003 Å
• b: 23.7613 ± 0.0005 Å
• c: 26.3686 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9062.8 ± 0.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0988
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1018
• Weighted residual factors for all reflections included in the refinement: 0.1393
• Goodness-of-fit parameter for all reflections included in the refinement: 1.169
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No