Information card for entry 4131898

Structure parameters

• Formula: C29 H29 Cu2 N5 O8
• Calculated formula: C29 H29 Cu2 N5 O8
• Title of publication: The Different Faces of 4'-Pyrimidinyl-Functionalized 4,2':6',4''-Terpyridines: Metal-Organic Assemblies from Solution and on Au(111) and Cu(111) Surface Platforms.
• Authors of publication: Nijs, Thomas; Klein, Y. Maximilian; Mousavi, S. Fatemeh; Ahsan, Aisha; Nowakowska, Sylwia; Constable, Edwin C.; Housecroft, Catherine E.; Jung, Thomas A.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 8
• Pages of publication: 2933 - 2939
• a: 26.0869 ± 0.0015 Å
• b: 14.8694 ± 0.0009 Å
• c: 8.1356 ± 0.0005 Å
• α: 90°
• β: 108.012 ± 0.003°
• γ: 90°
• Cell volume: 3001.1 ± 0.3 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.052
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for all reflections: 0.1261
• Weighted residual factors for significantly intense reflections: 0.125
• Weighted residual factors for all reflections included in the refinement: 0.1258
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0222
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No