Information card for entry 4130951

Structure parameters

• Formula: C39 H55 Cl Cr O3 Si2 Ti
• Calculated formula: C39 H55 Cl Cr O3 Si2 Ti
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Ti]16782345([c]2([c]8([c]7([c]6([c]12C)C)C)C)[Si](C)(C)C)(Cl)[O]#C[Cr]1234(C#[O])(C#[O])[cH]5[cH]4[cH]3[cH]2[cH]15)C)C)C)[Si](C)(C)C.c1(ccccc1)C
• 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: 9.1532 ± 0.0007 Å
• b: 12.5803 ± 0.0013 Å
• c: 17.0067 ± 0.0012 Å
• α: 83.424 ± 0.007°
• β: 81.854 ± 0.006°
• γ: 87.114 ± 0.007°
• Cell volume: 1924.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0644
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1232
• Weighted residual factors for all reflections included in the refinement: 0.1331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No