Information card for entry 7014816

Structure parameters

• Formula: C62 H58 B Br N10 Ni2 O13
• Calculated formula: C62 H58 B Br N10 Ni2 O13
• SMILES: [Ni]1234([O]=C(O[Ni]56([O]1c1c(cc(Br)cc1C[NH]2CC1[NH]4CCCC1)C[N]15CCC[N]6(CC1)C)([O]=C(O3)c1cc(cc(c1)N(=O)=O)N(=O)=O)[N]#CC)c1cc(cc(c1)N(=O)=O)N(=O)=O)[N]#CC.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: A novel asymmetric di-Ni(II) system as a highly efficient functional model for phosphodiesterase: synthesis, structures, physicochemical properties and catalytic kinetics.
• Authors of publication: Ren, Yan-wei; Lu, Jia-xian; Cai, Bo-wei; Shi, Da-bin; Jiang, Huan-feng; Chen, Jun; Zheng, De; Liu, Bin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 6
• Pages of publication: 1372 - 1381
• a: 13.222 ± 0.003 Å
• b: 25.914 ± 0.005 Å
• c: 19.506 ± 0.004 Å
• α: 90°
• β: 107.11 ± 0.03°
• γ: 90°
• Cell volume: 6388 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1333
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.1705
• Weighted residual factors for all reflections included in the refinement: 0.2095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No