Information card for entry 4103947

Structure parameters

• Formula: C46 H69 La N2
• Calculated formula: C46 H69 La N2
• SMILES: [La]123456789%10%11%12([N]#CC(C)(C)C)([N]#CC(C)(C)C)([c]%13([c]4([c]3([c]2([c]1%13C)C)C)C)C)([c]1([c]5([c]6([c]7([c]81C)C)C)C)C)[c]1([c]9([c]%10([c]%11([c]%121C)C)C)C)C.c1ccccc1
• Title of publication: Reactivity of (C5Me5)3LaLx Complexes: Synthesis of a Tris(pentamethylcyclopentadienyl) Complex with Two Additional Ligands, (C5Me5)3La(NCCMe3)2
• Authors of publication: William J. Evans; Thomas J. Mueller; Joseph W. Ziller
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 2678 - 2686
• a: 19.1633 ± 0.0006 Å
• b: 17.5365 ± 0.0005 Å
• c: 12.9886 ± 0.0004 Å
• α: 90°
• β: 101.86 ± 0.001°
• γ: 90°
• Cell volume: 4271.7 ± 0.2 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• 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: 0.0257
• Residual factor for significantly intense reflections: 0.02
• Weighted residual factors for significantly intense reflections: 0.0484
• Weighted residual factors for all reflections included in the refinement: 0.0527
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No