Information card for entry 4130954

Structure parameters

• Formula: C37 H57 Cl Cr O3 Si2 Zr
• Calculated formula: C37 H57 Cl Cr O3 Si2 Zr
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Zr]16782345([c]2([c]1([c]6([c]7([c]82C)C)C)C)[Si](C)(C)C)([O]#C[Cr]1234(C#[O])(C#[O])[c]5([c]1([c]2([c]3([c]45C)C)C)C)C)Cl)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: 39.623 ± 0.002 Å
• b: 12.6771 ± 0.0009 Å
• c: 17.4694 ± 0.0015 Å
• α: 90°
• β: 108.997 ± 0.003°
• γ: 90°
• Cell volume: 8297 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.0985
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No