Information card for entry 1550799

Structure parameters

• Formula: C38 H56 Br4 N2 O8 Zr2
• Calculated formula: C38 H56 Br4 N2 O8 Zr2
• SMILES: [Zr]123([O](C(C)C)[Zr]4(Oc5c(cc(Br)cc5Br)C=[N]4C5=C([N]2=Cc2c(O1)c(Br)cc(Br)c2)CCCC5)([O]3C(C)C)(OC(C)C)OC(C)C)(OC(C)C)OC(C)C
• Title of publication: Salen complexes of zirconium and hafnium: synthesis, structural characterization and polymerization studies
• Authors of publication: Mandal, Mrinmay; Ramkumar, Venkatachalam; Chakraborty, Debashis
• Journal of publication: Polymer Chemistry
• Year of publication: 2019
• Journal volume: 10
• Journal issue: 25
• Pages of publication: 3444
• a: 10.3571 ± 0.0004 Å
• b: 12.8862 ± 0.0006 Å
• c: 35.6573 ± 0.0014 Å
• α: 90°
• β: 96.839 ± 0.002°
• γ: 90°
• Cell volume: 4725.1 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1106
• Residual factor for significantly intense reflections: 0.083
• Weighted residual factors for significantly intense reflections: 0.1658
• Weighted residual factors for all reflections included in the refinement: 0.1752
• Goodness-of-fit parameter for all reflections included in the refinement: 1.169
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No