Information card for entry 4511995

Structure parameters

• Chemical name: [VerkadesH][HCO3]
• Formula: C16 H39 N4 O5 P
• Calculated formula: C16 H39 N4 O5 P
• SMILES: P123N(CC[N+]3(CCN1C(C)C)CCN2C(C)C)C(C)C.[O-]C(=O)O.O.O
• Title of publication: A Cobalt Hydride Catalyst for the Hydrogenation of CO2: Pathways for Catalysis and Deactivation
• Authors of publication: Jeletic, Matthew S.; Helm, Monte L.; Hulley, Elliott B.; Mock, Michael T.; Appel, Aaron M.; Linehan, John C.
• Journal of publication: ACS Catalysis
• Year of publication: 2014
• Journal volume: 4
• Journal issue: 10
• Pages of publication: 3755
• a: 8.8946 ± 0.0019 Å
• b: 9.599 ± 0.002 Å
• c: 14.595 ± 0.003 Å
• α: 105.46 ± 0.006°
• β: 94.446 ± 0.006°
• γ: 114.78 ± 0.006°
• Cell volume: 1064.6 ± 0.4 ų
• Cell temperature: 143 K
• Ambient diffraction temperature: 143.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1368
• Residual factor for significantly intense reflections: 0.0684
• Weighted residual factors for significantly intense reflections: 0.1579
• Weighted residual factors for all reflections included in the refinement: 0.1909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No