Information card for entry 4130950

Structure parameters

• Formula: C35 H57 Cr N O3 Si3 Ti
• Calculated formula: C35 H57 Cr N O3 Si3 Ti
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Ti]16782345([c]2([c]1([c]6([c]7([c]82C)C)C)C)[Si](C)(C)C)(N[Si](C)(C)C)[O]#C[Cr]1234(C#[O])(C#[O])[cH]5[cH]1[cH]2[cH]3[cH]45)C)C)C)[Si](C)(C)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: 16.947 ± 0.005 Å
• b: 25.011 ± 0.005 Å
• c: 18.486 ± 0.005 Å
• α: 90°
• β: 103.507 ± 0.005°
• γ: 90°
• Cell volume: 7619 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0861
• Residual factor for significantly intense reflections: 0.0731
• Weighted residual factors for significantly intense reflections: 0.1796
• Weighted residual factors for all reflections included in the refinement: 0.1885
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.54185 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No