Information card for entry 1550802

Structure parameters

• Formula: C57 H96 N2 O8 Zr2
• Calculated formula: C57 H96 N2 O8 Zr2
• SMILES: c12c(cc(cc1C(C)(C)C)C(C)(C)C)C=[N]1CC[N]3=Cc4c(c(cc(c4)C(C)(C)C)C(C)(C)C)O[Zr]43([O](C(C)C)[Zr]1(O2)(OC(C)C)(OC(C)C)[O]4C(C)C)(OC(C)C)OC(C)C.c1(ccccc1)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: 10.4865 ± 0.0003 Å
• b: 30.3069 ± 0.0008 Å
• c: 19.5427 ± 0.0005 Å
• α: 90°
• β: 101.042 ± 0.001°
• γ: 90°
• Cell volume: 6095.9 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0457
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1255
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No