Information card for entry 4515559

Structure parameters

• Formula: C21 H18 Mn N5 O4
• Calculated formula: C21 H18 Mn N5 O4
• SMILES: [Mn]1([n]2c(n3nc(cc3C)C)cccc2c2[n]1c1c([nH]2)cccc1)(OC)(C#[O])(C#[O])C#[O]
• Title of publication: Manganese-Catalyzed β-Alkylation of Secondary Alcohols with Primary Alcohols under Phosphine-Free Conditions
• Authors of publication: Liu, Tingting; Wang, Liandi; Wu, Kaikai; Yu, Zhengkun
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 8
• Pages of publication: 7201
• a: 13.4325 ± 0.0003 Å
• b: 11.7346 ± 0.0003 Å
• c: 13.7646 ± 0.0003 Å
• α: 90°
• β: 92.32 ± 0.001°
• γ: 90°
• Cell volume: 2167.87 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0404
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0861
• Weighted residual factors for all reflections included in the refinement: 0.0911
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No