Information card for entry 7041096

Structure parameters

• Formula: C62 H47 Cu2 N4 O4
• Calculated formula: C62 H47 Cu2 N4 O4
• SMILES: c12ccc3ccccc3c2C=[N]2c3c(C)cc(c([N]4=Cc5c(O[Cu]64N([C]c4c(ccc7ccccc47)O6)c4c(c([N]6=Cc7c(O[Cu]26O1)ccc1ccccc71)c(C)cc4C)C)ccc1ccccc51)c3C)C
• Title of publication: Varying structural motifs in the salen based metal complexes of Co(ii), Ni(ii) and Cu(ii): synthesis, crystal structures, molecular dynamics and biological activities.
• Authors of publication: Saini, Anoop Kumar; Kumari, Pratibha; Sharma, Vinay; Mathur, Pradeep; Mobin, Shaikh M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 47
• Pages of publication: 19096 - 19108
• a: 21.1918 ± 0.0013 Å
• b: 14.8209 ± 0.0008 Å
• c: 15.5995 ± 0.001 Å
• α: 90°
• β: 99.775 ± 0.005°
• γ: 90°
• Cell volume: 4828.4 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1459
• Residual factor for significantly intense reflections: 0.0792
• Weighted residual factors for significantly intense reflections: 0.1792
• Weighted residual factors for all reflections included in the refinement: 0.2304
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No