Information card for entry 4073091

Structure parameters

• Chemical name: {3,3-dihydro-2-methyl-2,4-bis((2,6-diisopropylphenylimino)ethyl) pyridin-2-yl))-1H-1,5-benzodiazepine}FeCl2
• Formula: C52 H65 Cl8 Co2 N6 O
• Calculated formula: C52 H65 Cl8 Co2 N6 O
• SMILES: [OH]([Co]12(Cl)([N](=C(C)c3[n]1c(ccc3)C1([NH]2c2ccccc2[N]2[Co]3(Cl)(Cl)[n]4c(C=2C1)cccc4C(=[N]3c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)Cl)CC.ClCCl.C(Cl)Cl
• Title of publication: Bimetallic (Iron or Cobalt) Complexes Bearing 2-Methyl-2,4-bis(6-iminopyridin-2-yl)-1H-1,5-benzodiazepines for Ethylene Reactivity
• Authors of publication: Zhang, Shu; Vystorop, Igor; Tang, Zhenghua; Sun, Wen-Hua
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 9
• Pages of publication: 2456
• a: 11.198 ± 0.002 Å
• b: 16.308 ± 0.003 Å
• c: 16.371 ± 0.003 Å
• α: 103.77 ± 0.03°
• β: 91.89 ± 0.03°
• γ: 96.22 ± 0.03°
• Cell volume: 2881.3 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0726
• Weighted residual factors for significantly intense reflections: 0.1891
• Weighted residual factors for all reflections included in the refinement: 0.2216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No