Information card for entry 7016101

Structure parameters

• Formula: C40 H54 Cu3 N4 O14 S4
• Calculated formula: C40 H54 Cu3 N4 O14 S4
• SMILES: N#CC.[OH]1[Cu]23([O]=C(Cc4cccs4)O[Cu]456([O]2CC[N]3(CC[OH]5)CC1)[O]1CC[N]2(CC[OH]6)CC[OH][Cu]12([O]=C(Cc1cccs1)O4)OC(=O)Cc1cccs1)OC(=O)Cc1cccs1.N#CC
• Title of publication: Ferromagnetic and antiferromagnetic copper(ii) complexes: Counterplay between zero-field effects of the quartet ground state and intermolecular interactions.
• Authors of publication: Boulsourani, Z.; Tangoulis, V.; Raptopoulou, C. P.; Psycharis, V.; Dendrinou-Samara, C
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 31
• Pages of publication: 7946 - 7956
• a: 8.7189 ± 0.0001 Å
• b: 11.7125 ± 0.0002 Å
• c: 12.4995 ± 0.0002 Å
• α: 84.081 ± 0.001°
• β: 76.967 ± 0.001°
• γ: 70.158 ± 0.001°
• Cell volume: 1169.25 ± 0.03 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0349
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No