Information card for entry 7032224

Structure parameters

• Formula: C44 H49 N6 O4.5 S2
• Calculated formula: C44 H49 N6 O4.5 S2
• 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: 9.66 ± 0.004 Å
• b: 10.747 ± 0.005 Å
• c: 10.981 ± 0.005 Å
• α: 81.433 ± 0.005°
• β: 68.491 ± 0.005°
• γ: 84.688 ± 0.005°
• Cell volume: 1047.9 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0448
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No