Information card for entry 7032225

Structure parameters

• Formula: C38 H34 N4 O2 S2
• Calculated formula: C38 H34 N4 O2 S2
• SMILES: S=C(N(Cc1ccccc1)Cc1ccccc1)NC(=O)c1cc(ccc1)C(=O)NC(=S)N(Cc1ccccc1)Cc1ccccc1
• Title of publication: Self-assembled Cu(ii) and Ni(ii) metallamacrocycles formed from 3,3,3',3'-tetrabenzyl-1,1'-aroylbis(thiourea) ligands: DNA and protein binding studies, and cytotoxicity of trinuclear complexes.
• Authors of publication: Selvakumaran, Nagamani; Bhuvanesh, Nattamai S. P.; Karvembu, Ramasamy
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 43
• Pages of publication: 16395 - 16410
• a: 6.4932 ± 0.0006 Å
• b: 22.72 ± 0.002 Å
• c: 23.008 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3394.3 ± 0.5 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No