Information card for entry 4518860

Structure parameters

• Formula: C30 H50 Mn N O5 P2
• Calculated formula: C30 H50 Mn N O5 P2
• SMILES: [Mn]123([P](C(C(=O)O2)c2[n]3c(C[P]1(C(C)(C)C)C(C)(C)C)ccc2)(C(C)(C)C)C(C)(C)C)(C#[O])C#[O].C1CCCO1
• Title of publication: Role of Ligand-Bound CO2 in the Hydrogenation of CO2 to Formate with a (PNP)Mn Catalyst
• Authors of publication: Schlenker, Kevin; Christensen, Elizabeth G.; Zhanserkeev, Asylbek A.; McDonald, Gabriel R.; Yang, Emily L.; Lutz, Kevin T.; Steele, Ryan P.; VanderLinden, Ryan T.; Saouma, Caroline T.
• Journal of publication: ACS Catalysis
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 13
• Pages of publication: 8358 - 8369
• a: 17.7198 ± 0.0007 Å
• b: 12.1114 ± 0.0005 Å
• c: 15.6986 ± 0.0007 Å
• α: 90°
• β: 112.202 ± 0.002°
• γ: 90°
• Cell volume: 3119.3 ± 0.2 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.0722
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0759
• Weighted residual factors for all reflections included in the refinement: 0.0863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No