Information card for entry 7226874

Structure parameters

• Formula: C26 H24 N2 Ni O4
• Calculated formula: C26 H24 N2 Ni O4
• SMILES: C#CCOc1ccc2C=[N]3[C@H]4CCCC[C@@H]4[N]4=Cc5ccc(cc5O[Ni]34Oc2c1)OCC#C.C#CCOc1ccc2C=[N]3[C@@H]4CCCC[C@H]4[N]4=Cc5ccc(cc5O[Ni]34Oc2c1)OCC#C
• Title of publication: Exploration of Biological Activities of Alkyne Arms containing Cu(II) and Ni(II) Complexes: Syntheses, Crystal Structures and DFT Calculations
• Authors of publication: Balakrishnan, C.; NATARAJAN, SATHEESH; Neelakantan, M. A.
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 7.8251 ± 0.0005 Å
• b: 19.6656 ± 0.0013 Å
• c: 14.6693 ± 0.0011 Å
• α: 90°
• β: 100.416 ± 0.003°
• γ: 90°
• Cell volume: 2220.2 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0686
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1153
• Weighted residual factors for all reflections included in the refinement: 0.1387
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No