Information card for entry 7014817

Structure parameters

• Formula: C72 H71 B Br N6 Ni2 O9 P2
• Calculated formula: C72 H71 B Br N6 Ni2 O9 P2
• SMILES: [Ni]1234([O]5[Ni]6([O]=P(O2)(Oc2ccccc2)Oc2ccccc2)([O]=P(O1)(Oc1ccccc1)Oc1ccccc1)([NH](Cc1c5c(cc(Br)c1)C[N]13CC[N]4(CCC1)C)CC1[NH]6CCCC1)[N]#CC)[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: 14.913 ± 0.003 Å
• b: 15.245 ± 0.003 Å
• c: 15.72 ± 0.003 Å
• α: 93.31 ± 0.03°
• β: 99.98 ± 0.03°
• γ: 90.46 ± 0.03°
• Cell volume: 3513.4 ± 1.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.245
• Residual factor for significantly intense reflections: 0.0942
• Weighted residual factors for significantly intense reflections: 0.2153
• Weighted residual factors for all reflections included in the refinement: 0.2942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No