Information card for entry 4066451

Structure parameters

• Formula: C34 H57 N4 O0.5 Zr
• Calculated formula: C34 H57 N4 O0.5 Zr
• SMILES: C1CN2CCC[N]3(CCN4CCC[N]1(Cc1ccccc1)[Zr]234(CCCC)CCCC)Cc1ccccc1.O(CC)CC
• 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: 34.251 ± 0.008 Å
• b: 43.849 ± 0.009 Å
• c: 8.9793 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13486 ± 5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0791
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.1165
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No