Information card for entry 4067952

Structure parameters

• Formula: C22 H42 Cl N3 Ta
• Calculated formula: C22 H42 Cl N3 Ta
• SMILES: [Ta]12345(Cl)([N](=C(N1C(C)C)C)C(C)C)([c]1([c]3([c]4([c]5([c]21C)C)C)C)C)NC(C)(C)C
• Title of publication: Mononuclear Tantalum(IV, d1) Imido Complexes Supported by the Monocyclopentadienyl, Amidinate and Guanidinate Ligand Sets As Models to Explore Dinitrogen Fixation by “End-On-Bridged” Dinuclear {[Ta(IV, d1)]}2(μ-η1:η1-N2) Complexes
• Authors of publication: Yonke, Brendan L.; Keane, Andrew J.; Zavalij, Peter Y.; Sita, Lawrence R.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 1
• Pages of publication: 345
• a: 8.747 ± 0.0004 Å
• b: 18.1399 ± 0.0009 Å
• c: 15.7496 ± 0.0008 Å
• α: 90°
• β: 96.2647 ± 0.0008°
• γ: 90°
• Cell volume: 2484.1 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0174
• Residual factor for significantly intense reflections: 0.0162
• Weighted residual factors for significantly intense reflections: 0.0346
• Weighted residual factors for all reflections included in the refinement: 0.0349
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No