Information card for entry 4106565

Structure parameters

• Common name: TBAHCO2 HCO2H
• Formula: C18 H39 N O4
• Calculated formula: C18 H39 N O4
• SMILES: [N+](CCCC)(CCCC)(CCCC)CCCC.[O-]C=O.O=CO
• Title of publication: Electrocatalytic Oxidation of Formate by [Ni(PR2NR'2)2(CH3CN)]2+ Complexes
• Authors of publication: Brandon R. Galan; Julia Schöffel; John C. Linehan; Candace Seu; Aaron M. Appel; John A. S. Roberts; Monte L. Helm; Uriah J. Kilgore; Jenny Y. Yang; Daniel L. DuBois; Clifford P. Kubiak
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 12767 - 12779
• a: 13.0125 ± 0.0004 Å
• b: 13.2606 ± 0.0005 Å
• c: 14.7131 ± 0.0005 Å
• α: 112.618 ± 0.002°
• β: 112.805 ± 0.002°
• γ: 91.713 ± 0.002°
• Cell volume: 2112.03 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0635
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1293
• Weighted residual factors for all reflections included in the refinement: 0.1363
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No