Information card for entry 7127310

Structure parameters

• Formula: C74 H98 Co2 N4 P6
• Calculated formula: C74 H98 Co2 N4 P6
• SMILES: [CoH]12([P](c3c([P]1(c1c([P]2(C(C)C)C(C)C)cccc1)CN(c1ccccc1)c1ccccc1)cccc3)(C(C)C)C(C)C)[N]#[N][CoH]12[P](c3c([P]1(C(C)C)C(C)C)cccc3)(c1c([P]2(C(C)C)C(C)C)cccc1)CN(c1ccccc1)c1ccccc1
• Title of publication: Hydrogenation and electrocatalytic reduction of carbon dioxide to formate with a single Co catalyst.
• Authors of publication: Wang, Fang; Cannon, Austin T.; Bhattacharya, Moumita; Baumgarten, Robert; VanderLinden, Ryan T.; Saouma, Caroline T.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 81
• Pages of publication: 12142 - 12145
• a: 11.285 ± 0.002 Å
• b: 15.184 ± 0.003 Å
• c: 21.077 ± 0.004 Å
• α: 89.329 ± 0.006°
• β: 89.127 ± 0.006°
• γ: 75.629 ± 0.005°
• Cell volume: 3498 ± 1.1 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 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: 0.0846
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0766
• Weighted residual factors for all reflections included in the refinement: 0.0884
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No