Information card for entry 4133469

Structure parameters

• Common name: KRA-21-1-1
• Formula: C45 H48 N O2.63 P3
• Calculated formula: C45 H48 N O2.628 P3
• Title of publication: Selective Ruthenium-Catalyzed Transformation of Carbon Dioxide: An Alternative Approach toward Formaldehyde.
• Authors of publication: Siebert, Max; Seibicke, Max; Siegle, Alexander F.; Kräh, Sabrina; Trapp, Oliver
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 1
• Pages of publication: 334 - 341
• a: 14.4125 ± 0.0005 Å
• b: 11.9967 ± 0.0006 Å
• c: 23.2456 ± 0.0013 Å
• α: 90°
• β: 102.13 ± 0.001°
• γ: 90°
• Cell volume: 3929.5 ± 0.3 ų
• Cell temperature: 104 ± 2 K
• Ambient diffraction temperature: 104 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.061
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No