Information card for entry 7053032

Structure parameters

• Formula: C51 H62 Br4 N2 O4 Zr
• Calculated formula: C51 H62 Br4 N2 O4 Zr
• SMILES: c1(ccccc1)C.Brc1cc2C=[N](c3c(cccc3C(C)C)C(C)C)[Zr]3([N](=Cc4c(c(Br)cc(Br)c4)O3)c3c(cccc3C(C)C)C(C)C)(Oc2c(Br)c1)(OC(C)C)OC(C)C
• Title of publication: Imino phenoxide complexes of group 4 metals: synthesis, structural characterization and polymerization studies
• Authors of publication: Saha, Tanmoy Kumar; Mandal, Mrinmay; Chakraborty, Debashis; Ramkumar, Venkatachalam
• Journal of publication: New Journal of Chemistry
• Year of publication: 2013
• Journal volume: 37
• Journal issue: 4
• Pages of publication: 949
• a: 21.9206 ± 0.0011 Å
• b: 10.1128 ± 0.0005 Å
• c: 23.1925 ± 0.0012 Å
• α: 90°
• β: 96.119 ± 0.002°
• γ: 90°
• Cell volume: 5112 ± 0.4 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: 0.0864
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No