Information card for entry 7032226

Structure parameters

• Formula: C114 H96 N12 Ni3 O6 S6
• Calculated formula: C114 H96 N12 Ni3 O6 S6
• SMILES: [Ni]123[S]=C(N=C(O1)c1ccc(cc1)C1=NC(=[S][Ni]4(O1)[S]=C(N=C(O4)c1ccc(C4=NC(=[S][Ni]5(O4)[S]=C(N=C(O5)c4ccc(cc4)C(=NC(=[S]2)N(Cc2ccccc2)Cc2ccccc2)O3)N(Cc2ccccc2)Cc2ccccc2)N(Cc2ccccc2)Cc2ccccc2)cc1)N(Cc1ccccc1)Cc1ccccc1)N(Cc1ccccc1)Cc1ccccc1)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: 14.2692 ± 0.0007 Å
• b: 36.2013 ± 0.0017 Å
• c: 20.1957 ± 0.001 Å
• α: 90°
• β: 109.057 ± 0.002°
• γ: 90°
• Cell volume: 9860.6 ± 0.8 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0997
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.1388
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No