Information card for entry 4514642

Structure parameters

• Formula: C40 H26 F20 N4 O5 Rh2
• Calculated formula: C40 H26 F20 N4 O5 Rh2
• SMILES: [Rh]123([Rh]4([O]=C(O1)C)(OC(=[O]2)C)[N](=C(C(=[N]4c1c(F)c(F)c(F)c(F)c1F)C)C)c1c(F)c(F)c(F)c(F)c1F)[N](=C(C(=[N]3c1c(F)c(F)c(F)c(F)c1F)C)C)c1c(F)c(F)c(F)c(F)c1F.O1CCCC1
• Title of publication: Mechanistic Studies of Single-Step Styrene Production Catalyzed by Rh Complexes with Diimine Ligands: An Evaluation of the Role of Ligands and Induction Period
• Authors of publication: Zhu, Weihao; Luo, Zhongwen; Chen, Junqi; Liu, Chang; Yang, Lu; Dickie, Diane A.; Liu, Naiming; Zhang, Sen; Davis, Robert J.; Gunnoe, T. Brent
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 8
• Pages of publication: 7457
• a: 23.889 ± 0.002 Å
• b: 9.9822 ± 0.001 Å
• c: 19.624 ± 0.002 Å
• α: 90°
• β: 110.013 ± 0.003°
• γ: 90°
• Cell volume: 4397.1 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1234
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.1519
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No