Information card for entry 1550800

Structure parameters

• Formula: C40 H32 Cl8 Hf N4 O4
• Calculated formula: C40 H32 Cl8 Hf N4 O4
• SMILES: [Hf]123456(Oc7c(Cl)cc(Cl)cc7C=[N]3[C@@H]3[C@@H]([N]4=Cc4c(O1)c(Cl)cc(Cl)c4)CCCC3)Oc1c(cc(Cl)cc1Cl)C=[N]5[C@H]1[C@H]([N]6=Cc3c(O2)c(Cl)cc(Cl)c3)CCCC1
• 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: 11.3471 ± 0.0002 Å
• b: 11.3471 ± 0.0002 Å
• c: 16.1552 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2080.09 ± 0.08 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.0301
• Residual factor for significantly intense reflections: 0.0218
• Weighted residual factors for significantly intense reflections: 0.0713
• Weighted residual factors for all reflections included in the refinement: 0.0835
• Goodness-of-fit parameter for all reflections included in the refinement: 0.65
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No