Information card for entry 4069081

Structure parameters

• Formula: C16.5 H26 Br Cl N2 Ni O3
• Calculated formula: C16.5 H26 Br Cl N2 Ni O3
• SMILES: [Ni]12([O]=N(=Cc3c1c(ccc3)C=N(C(C)(C)C)=[O]2)C(C)(C)C)[OH2].[Br-].C(Cl)Cl
• Title of publication: 1,3-Dinitrone Pincer Complexes of Palladium and Nickel: Synthesis, Structural Characterizations, and Catalysis
• Authors of publication: Zhang, Yao; Song, Guoyong; Ma, Gaoyuan; Zhao, Jing; Pan, Cheng-Ling; Li, Xingwei
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 11
• Pages of publication: 3233
• a: 15.5218 ± 0.0006 Å
• b: 13.2137 ± 0.0005 Å
• c: 20.4587 ± 0.0008 Å
• α: 90°
• β: 94.205 ± 0.002°
• γ: 90°
• Cell volume: 4184.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0747
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1243
• Weighted residual factors for all reflections included in the refinement: 0.1324
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No