Information card for entry 1550803

Structure parameters

• Formula: C28 H32 Br4 Hf N2 O4
• Calculated formula: C28 H32 Br4 Hf N2 O4
• SMILES: Brc1cc(Br)cc2c1O[Hf]13([N](=C2)[C@@H]2CCCC[C@H]2[N]1=Cc1cc(Br)cc(Br)c1O3)(OC(C)(C)C)OC(C)(C)C.Brc1cc(Br)cc2c1O[Hf]13([N](=C2)[C@H]2CCCC[C@@H]2[N]1=Cc1cc(Br)cc(Br)c1O3)(OC(C)(C)C)OC(C)(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: 11.9424 ± 0.0004 Å
• b: 25.805 ± 0.001 Å
• c: 11.3456 ± 0.0003 Å
• α: 90°
• β: 111.279 ± 0.001°
• γ: 90°
• Cell volume: 3258.04 ± 0.19 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.072
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0663
• Weighted residual factors for all reflections included in the refinement: 0.0747
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No