Information card for entry 4130952

Structure parameters

• Formula: C40 H52 Cr2 O6 Si2 Ti
• Calculated formula: C40 H52 Cr2 O6 Si2 Ti
• Title of publication: Catalytic Proton Coupled Electron Transfer from Metal Hydrides to Titanocene Amides, Hydrazides and Imides: Determination of Thermodynamic Parameters Relevant to Nitrogen Fixation.
• Authors of publication: Pappas, Iraklis; Chirik, Paul J.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 40
• Pages of publication: 13379 - 13389
• a: 11.3506 ± 0.0004 Å
• b: 11.4109 ± 0.0004 Å
• c: 19.1965 ± 0.0008 Å
• α: 90.264 ± 0.002°
• β: 92.62 ± 0.002°
• γ: 111.119 ± 0.002°
• Cell volume: 2316.33 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1069
• Residual factor for significantly intense reflections: 0.089
• Weighted residual factors for significantly intense reflections: 0.2353
• Weighted residual factors for all reflections included in the refinement: 0.2547
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No