Information card for entry 7127306

Structure parameters

• Formula: C39 H52 Cl Co N P3
• Calculated formula: C39 H52 Cl Co N P3
• SMILES: [Co]12(Cl)[P](CN(Cc3ccccc3)Cc3ccccc3)(c3ccccc3[P]1(C(C)C)C(C)C)c1ccccc1[P]2(C(C)C)C(C)C
• 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: 18.5652 ± 0.0003 Å
• b: 15.3844 ± 0.0003 Å
• c: 25.5535 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7298.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0388
• Residual factor for significantly intense reflections: 0.0289
• Weighted residual factors for significantly intense reflections: 0.0676
• Weighted residual factors for all reflections included in the refinement: 0.0721
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No