Information card for entry 7226873

Structure parameters

• Formula: C26 H24 Cu N2 O4
• Calculated formula: C26 H24 Cu N2 O4
• SMILES: [Cu]123Oc4cc(OCC#C)ccc4C=[N]3[C@@H]3[C@@H]([N]2=Cc2c(cc(OCC#C)cc2)O1)CCCC3.[Cu]123Oc4cc(OCC#C)ccc4C=[N]3[C@H]3[C@H]([N]2=Cc2c(cc(OCC#C)cc2)O1)CCCC3
• 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: 10.4808 ± 0.0012 Å
• b: 9.5955 ± 0.0008 Å
• c: 22.932 ± 0.002 Å
• α: 90°
• β: 93.828 ± 0.005°
• γ: 90°
• Cell volume: 2301.1 ± 0.4 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: 0.096
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1318
• Weighted residual factors for all reflections included in the refinement: 0.1675
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No