Information card for entry 7020260

Structure parameters

• Formula: C36 H44 N4 S2 Zr
• Calculated formula: C36 H44 N4 S2 Zr
• SMILES: S(c1ccccc1)[Zr]123(Sc4ccccc4)[N]4(CCCN3CC[N]1(CCCN2CC4)Cc1ccccc1)Cc1ccccc1
• Title of publication: Synthesis and structural characterization of novel cyclam-based zirconium complexes and their use in the controlled ROP of rac-lactide: access to cyclam-functionalized polylactide materials.
• Authors of publication: Alves, Luis G.; Hild, Frédéric; Munhá, Rui F; Veiros, Luis F.; Dagorne, Samuel; Martins, Ana M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 47
• Pages of publication: 14288 - 14298
• a: 15.1188 ± 0.0006 Å
• b: 14.5903 ± 0.0005 Å
• c: 20.5693 ± 0.0007 Å
• α: 90°
• β: 91.02 ± 0.001°
• γ: 90°
• Cell volume: 4536.6 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0687
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1234
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No