Information card for entry 4348529

Structure parameters

• Formula: C17 H15 Cl2 N5 Ni O
• Calculated formula: C17 H15 Cl2 N5 Ni O
• SMILES: c1(ccccc1)[N]1=Nc2cccc3[n]2[Ni]1([OH2])(Cl)([N](c1ccccc1)=N3)Cl
• Title of publication: Exclusively Ligand-Mediated Catalytic Dehydrogenation of Alcohols.
• Authors of publication: Sengupta, Debabrata; Bhattacharjee, Rameswar; Pramanick, Rajib; Rath, Santi Prasad; Saha Chowdhury, Nabanita; Datta, Ayan; Goswami, Sreebrata
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 19
• Pages of publication: 9602 - 9610
• a: 19.447 ± 0.019 Å
• b: 11.944 ± 0.012 Å
• c: 8.02 ± 0.008 Å
• α: 90°
• β: 103.554 ± 0.012°
• γ: 90°
• Cell volume: 1811 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.0702
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.1047
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No