Information card for entry 7033253

Structure parameters

• Formula: C43 H70 N6 O2 Zr
• Calculated formula: C43 H70 N6 O2 Zr
• SMILES: [Zr]123(OC(C)C)(OC(C)C)N(C(=N\C4CCCCC4)/[N]42CCC[N]3(CCN1CCCN(CC4)Cc1ccccc1)Cc1ccccc1)C1CCCCC1
• Title of publication: Reactions of heteroallenes with cyclam-based Zr(IV) complexes.
• Authors of publication: Alves, Luis G.; Madeira, Filipe; Munhá, Rui F; Barroso, Sónia; Veiros, Luis F.; Martins, Ana M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 3
• Pages of publication: 1441 - 1455
• a: 12.9434 ± 0.0004 Å
• b: 13.0067 ± 0.0004 Å
• c: 13.2036 ± 0.0004 Å
• α: 78.088 ± 0.002°
• β: 79.204 ± 0.001°
• γ: 78.61 ± 0.002°
• Cell volume: 2107.1 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0606
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0745
• Weighted residual factors for all reflections included in the refinement: 0.0796
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No