Information card for entry 4066450

Structure parameters

• Formula: C45 H56 N4 Zr
• Calculated formula: C45 H56 N4 Zr
• SMILES: [Zr]123([N]4(Cc5ccccc5)CCCN2CC[N]1(Cc1ccccc1)CCCN3CC4)(Cc1ccccc1)Cc1ccccc1.c1(ccccc1)C
• Title of publication: Structure and Reactivity of Neutral and Cationictrans-N,N′-Dibenzylcyclam Zirconium Alkyl Complexes
• Authors of publication: Munhá, Rui F.; Antunes, M. Augusta; Alves, Luis G.; Veiros, Luis F.; Fryzuk, Michael D.; Martins, Ana M.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 17
• Pages of publication: 3753
• a: 13.8726 ± 0.0004 Å
• b: 18.0573 ± 0.0005 Å
• c: 15.3254 ± 0.0004 Å
• α: 90°
• β: 97.163 ± 0.001°
• γ: 90°
• Cell volume: 3809.08 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0478
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.0935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No