Information card for entry 7225985

Structure parameters

• Formula: C51 H62 Cl8 Co N6 Ni O
• Calculated formula: C51 H62 Cl8 Co N6 Ni O
• SMILES: CC1c2cccc3C4(CC5c6cccc7C(C)=[N](c8c(cccc8C(C)C)C(C)C)[Co](Cl)(Cl)([N]=5c5c(cccc5)N4[Ni](Cl)(Cl)([N]=1c1c(cccc1C(C)C)C(C)C)([n]23)OC)[n]67)C.C(Cl)Cl.C(Cl)Cl
• Title of publication: Frustratingly synergic effect of cobalt-nickel heterometallic precatalysts on ethylene reactivity: The cobalt and its heteronickel complexes bearing 2-methyl-2,4-bis(6-iminopyridin-2-yl)-1H-1,5-benzodiazepines
• Authors of publication: Zhang, Shu; Xing, Qifeng; Sun, Wen Hua
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 11.0804 ± 0.0012 Å
• b: 16.393 ± 0.002 Å
• c: 16.352 ± 0.002 Å
• α: 104.069 ± 0.003°
• β: 96.006 ± 0.003°
• γ: 94.145 ± 0.002°
• Cell volume: 2850.5 ± 0.6 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0521
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.152
• Weighted residual factors for all reflections included in the refinement: 0.1549
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No