Information card for entry 4073090

Structure parameters

• Chemical name: 3,3-dihydro-2-methyl-2,4-bis((2,6-diisopropylphenylimino)ethyl) pyridin-2-yl))-1H-1,5-benzodiazepine
• Formula: C48 H56 N6
• Calculated formula: C48 H56 N6
• SMILES: n1c(/C(=N/c2c(cccc2C(C)C)C(C)C)C)cccc1C1=Nc2c(NC(c3nc(C(=N\c4c(cccc4C(C)C)C(C)C)\C)ccc3)(C1)C)cccc2
• 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: 11.5337 ± 0.0005 Å
• b: 12.2438 ± 0.0006 Å
• c: 15.7362 ± 0.0007 Å
• α: 98.347 ± 0.003°
• β: 90.241 ± 0.003°
• γ: 104.096 ± 0.002°
• Cell volume: 2130.65 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0825
• Weighted residual factors for significantly intense reflections: 0.236
• Weighted residual factors for all reflections included in the refinement: 0.2872
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No