Information card for entry 7033252

Structure parameters

• Formula: C35 H57 N5 O3 Zr
• Calculated formula: C35 H57 N5 O3 Zr
• SMILES: [Zr]123([N]4(C(=O)N1C(C)(C)C)CCN(Cc1ccccc1)CCCN3CC[N]2(CCC4)Cc1ccccc1)(OC(C)C)OC(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: 9.404 ± 0.002 Å
• b: 9.566 ± 0.002 Å
• c: 23.669 ± 0.005 Å
• α: 95.622 ± 0.012°
• β: 93.532 ± 0.012°
• γ: 113.85 ± 0.01°
• Cell volume: 1926 ± 0.7 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: 0.0696
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1586
• Weighted residual factors for all reflections included in the refinement: 0.1671
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No