Information card for entry 4088980

Structure parameters

• Common name: mn_carbamate
• Chemical name: mn_carbamate_0ma
• Formula: C39 H42 F6 N6 O4 P2 Ru S2
• Calculated formula: C39 H42 F6 N6 O4 P2 Ru S2
• SMILES: C12N3c4ccccc4N1CC[P]1(CCN4C(Nc5ccccc45)=[Ru]=241([n]1ccccc1c1cccc[n]41)OC3=O)c1ccccc1.CS(C)=O.CS(C)=O.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: H2 Production Mediated by CO2 via Initial Reduction to Formate
• Authors of publication: Norris, Michael R.; Flowers, Sarah E.; Mathews, Ashley M.; Cossairt, Brandi M.
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 17
• Pages of publication: 2778
• a: 12.7105 ± 0.001 Å
• b: 25.453 ± 0.002 Å
• c: 12.529 ± 0.0009 Å
• α: 90°
• β: 94.334 ± 0.004°
• γ: 90°
• Cell volume: 4041.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.0702
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1255
• Weighted residual factors for all reflections included in the refinement: 0.1387
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No