Information card for entry 7033255

Structure parameters

• Formula: C29 H41 N5 O Zr
• Calculated formula: C29 H41 N5 O Zr
• SMILES: [Zr]123456c7ccccc7C[N]73CC[N]5(CCC[N]1(CCN6CCC7)Cc1c2cccc1)C(=O)N4C(C)(C)C
• 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: 9.2892 ± 0.0003 Å
• b: 15.7009 ± 0.0005 Å
• c: 10.0808 ± 0.0003 Å
• α: 90°
• β: 114.068 ± 0.002°
• γ: 90°
• Cell volume: 1342.45 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0615
• Weighted residual factors for all reflections included in the refinement: 0.0635
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No