Information card for entry 4347834

Structure parameters

• Formula: C11 H22 Cl4 N3 Ta
• Calculated formula: C11 H22 Cl4 N3 Ta
• SMILES: [Ta](Cl)(Cl)(Cl)(Cl)(=NC(=C\C)/[N+](CC)(CC)CC)[N]#CC
• Title of publication: Formation of a Cationic Vinylimido Group upon C-H Activation of Nitriles by Trialkylamines in the Presence of TaCl5.
• Authors of publication: Rahman, Md Mamdudur; Smith, Mark D.; Peryshkov, Dmitry V.
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 11
• Pages of publication: 5101 - 5103
• a: 15.0296 ± 0.0008 Å
• b: 8.6155 ± 0.0004 Å
• c: 13.6508 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1767.61 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.013
• Residual factor for significantly intense reflections: 0.0127
• Weighted residual factors for significantly intense reflections: 0.0308
• Weighted residual factors for all reflections included in the refinement: 0.031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No