Information card for entry 4085028

Structure parameters

• Formula: C40 H75 N3 Zr
• Calculated formula: C40 H75 N3 Zr
• SMILES: [Zr](N(C1CCCCC1)C1CCCCC1)(N(C1CCCCC1)C1CCCCC1)(N(C1CCCCC1)C1CCCCC1)CCCC
• Title of publication: Remarkably Robust Mono-n-butyl Group IV Dicyclohexylamido Complexes {(Cy)2N}3M(n-butyl) (Cy: cyclohexyl [C6H11], M: Ti, Zr)
• Authors of publication: Adler, Christian; Tomaschun, Gabriele; Schmidtmann, Marc; Beckhaus, Rüdiger
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 24
• Pages of publication: 7011
• a: 10.7593 ± 0.0004 Å
• b: 13.683 ± 0.0006 Å
• c: 26.5889 ± 0.0011 Å
• α: 90°
• β: 92.211 ± 0.002°
• γ: 90°
• Cell volume: 3911.5 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0414
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0715
• Weighted residual factors for all reflections included in the refinement: 0.0779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No