Information card for entry 1545996

Structure parameters

• Formula: C25 H27 Cl2 N7 Ni O3
• Calculated formula: C25 H27 Cl2 N7 Ni O3
• SMILES: c12cccc3c4[nH]c5ccccc5[n]4[Ni](Cl)([n]23)([n]2c1[nH]c1ccccc21)([O]=CN(C)C)[O]=CN(C)C.[Cl-].O
• Title of publication: Ni(II)-N′NN′ Pincer Complexes Catalyzed Dehydrogenation of Primary Alcohols to Carboxylic acids and H2 Accompanied by the Alcohol Etherification
• Authors of publication: Dai, Zengjin; Luo, Qin; Jiang, Huan; Luo, Qi; Li, Hua; Zhang, Jing; Peng, Tianyou
• Journal of publication: Catal. Sci. Technol.
• Year of publication: 2017
• a: 16.1455 ± 0.0018 Å
• b: 19.402 ± 0.002 Å
• c: 9.224 ± 0.001 Å
• α: 90°
• β: 103.732 ± 0.002°
• γ: 90°
• Cell volume: 2806.9 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0736
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No