Information card for entry 7032227

Structure parameters

• Formula: C111 H99 Cu2 N15 O4 S4
• Calculated formula: C111 H99 Cu2 N15 O4 S4
• 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: 10.901 ± 0.002 Å
• b: 38.112 ± 0.008 Å
• c: 12.697 ± 0.003 Å
• α: 90°
• β: 114.672 ± 0.002°
• γ: 90°
• Cell volume: 4793.5 ± 1.8 ų
• Cell temperature: 110.15 K
• Ambient diffraction temperature: 110.15 K
• Number of distinct elements: 6
• 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: 0.0456
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0799
• Weighted residual factors for all reflections included in the refinement: 0.0851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No