Information card for entry 4082375

Structure parameters

• Formula: C38 H40 Cl2 Co2 N4 O4
• Calculated formula: C38 H40 Cl2 Co2 N4 O4
• SMILES: C1=[N]2CC[N]3[Co]42([O](c2ccc(cc12)C)[Co]125([N](=Cc6c(ccc(c6)C)[O]42)CC[N]1=Cc1cc(ccc1O5)C)CCl)(Oc1c(C=3)cc(C)cc1)CCl
• Title of publication: A Novel Series of CoIII(salen-type) Complexes Containing a Seven-Membered Metallacycle: Synthesis, Structural Characterization and Factors Affecting the Metallacyclization Rate
• Authors of publication: Siega, Patrizia; Dreos, Renata; Brancatelli, Giovanna; Zangrando, Ennio; Tavagnacco, Claudio; Vrdoljak, Višnja; Hrenar, Tomica
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 4
• Pages of publication: 909
• a: 10.932 ± 0.002 Å
• b: 12.407 ± 0.002 Å
• c: 13.125 ± 0.0013 Å
• α: 90°
• β: 103.917 ± 0.012°
• γ: 90°
• Cell volume: 1727.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0765
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.1772
• Weighted residual factors for all reflections included in the refinement: 0.186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No