Information card for entry 4113163

Structure parameters

• Formula: C24 H38 N4 Ti
• Calculated formula: C24 H38 N4 Ti
• SMILES: [c]12([c]3([c]4([c]5([c]1([Ti]16782345([c]2([c]8([c]7([c]6([c]12C)C)C)C)C(C)C)([N]#N)[N]#N)C)C)C)C)C(C)C
• Title of publication: Dinitrogen Activation by Titanium Sandwich Complexes
• Authors of publication: Tamara E. Hanna; Emil Lobkovsky; Paul J. Chirik
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 14688 - 14689
• a: 16.4403 ± 0.0013 Å
• b: 8.5815 ± 0.0007 Å
• c: 17.9757 ± 0.0014 Å
• α: 90°
• β: 112.649 ± 0.002°
• γ: 90°
• Cell volume: 2340.5 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0675
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No