Information card for entry 7041095

Structure parameters

• Formula: C124 H96 Cu4 N8 O8
• Calculated formula: C124 H96 Cu4 N8 O8
• SMILES: c12ccc3ccccc3c2C=[N]2c3c(C)cc(c([N]4=Cc5c(O[Cu]64[N](=Cc4c(ccc7ccccc47)O6)c4c(C)cc(c([N]6=Cc7c(O[Cu]86[N](=Cc6c(ccc9ccccc69)O8)c6c(C)cc(c([N]8=Cc9c(O[Cu]%108[N](=Cc8c(ccc%11ccccc8%11)O%10)c8c(c([N]%10=Cc%11c(O[Cu]2%10O1)ccc1ccccc%111)c(C)cc8C)C)ccc1ccccc91)c6C)C)ccc1ccccc71)c4C)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: 15.6899 ± 0.0002 Å
• b: 15.6899 ± 0.0002 Å
• c: 23.2435 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5721.92 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 79
• Hermann-Mauguin space group symbol: I 4
• Hall space group symbol: I 4
• Residual factor for all reflections: 0.0616
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.1255
• Weighted residual factors for all reflections included in the refinement: 0.1355
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No