Information card for entry 7033254

Structure parameters

• Formula: C38 H54 N6 O Zr
• Calculated formula: C38 H54 N6 O Zr
• SMILES: [Zr]12345(OC(=Nc6c(cc(cc6C)C)C)N65CC[N]2(CCCN3CC[N]1(Cc1ccccc41)CCC6)Cc1ccccc1)NC(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: 22.458 ± 0.004 Å
• b: 14.207 ± 0.002 Å
• c: 23.79 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7590 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1988
• Residual factor for significantly intense reflections: 0.1042
• Weighted residual factors for significantly intense reflections: 0.1912
• Weighted residual factors for all reflections included in the refinement: 0.2266
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No