Information card for entry 4073644

Structure parameters

• Formula: C42 H45 Br2 Co N5
• Calculated formula: C42 H45 Br2 Co N5
• SMILES: [Co]123(Br)(Br)[N](c4c(cc(cc4C)C)C)=C(C)c4[n]1c(ccc4)/C(=N\c1c(cc(cc1C)C)C)c1[n]2c(ccc1)C(=[N]3c1c(cc(cc1C)C)C)C
• Title of publication: Synthesis of New Polydentate Nitrogen Ligands and Their Use in Ethylene Polymerization in Conjunction with Iron(II) and Cobalt(II) Bis-halides and Methylaluminoxane
• Authors of publication: Barbaro, Pierluigi; Bianchini, Claudio; Giambastiani, Giuliano; Rios, Itzel Guerrero; Meli, Andrea; Oberhauser, Werner; Segarra, Anna M.; Sorace, Lorenzo; Toti, Alessandro
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 18
• Pages of publication: 4639
• a: 8.5871 ± 0.0007 Å
• b: 27.3894 ± 0.0014 Å
• c: 16.7052 ± 0.0013 Å
• α: 90°
• β: 101.091 ± 0.006°
• γ: 90°
• Cell volume: 3855.6 ± 0.5 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 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: 0.2222
• Residual factor for significantly intense reflections: 0.0853
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.1475
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No