Information card for entry 4331156

Structure parameters

• Formula: C40 H56 N4 Ni O2
• Calculated formula: C40 H56 N4 Ni O2
• SMILES: c12c(c(cc(c1)C(C)(C)C)C(C)(C)C)O[Ni]13[N](c4c(cc(c(c4)N(C)C)N(C)C)[N]1=C2)=Cc1c(O3)c(cc(c1)C(C)(C)C)C(C)(C)C
• Title of publication: Reversible Double Oxidation and Protonation of the Non-Innocent Bridge in a Nickel(II) Salophen Complex
• Authors of publication: David de Bellefeuille; Mohammad S. Askari; Benedikt Lassalle-Kaiser; Yves Journaux; Ally Aukauloo; Maylis Orio; Fabrice Thomas; Xavier Ottenwaelder
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 12796 - 12804
• a: 23.9521 ± 0.0007 Å
• b: 15.1711 ± 0.0004 Å
• c: 10.3912 ± 0.0003 Å
• α: 90°
• β: 101.883 ± 0.002°
• γ: 90°
• Cell volume: 3695.03 ± 0.18 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0682
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No