Information card for entry 4315342

Structure parameters

• Common name: Trisadenine copper complex 1
• Formula: C146 H182 Cl16 Cu10 N60 O4
• Calculated formula: C146 H182 Cl16 Cu10 N60 O4
• SMILES: C(CC)n1c2c3c(ncn2)NCc2c(c4c(c(c2C)CNc2c5c(ncn2)n(CCC)c[n]5[Cu]([OH]C)(Cl)(Cl)[n]2c5c(ncnc5NCc5c(c6c(c(c5C)CNc5c7c(ncn5)n(CCC)c[n]7[Cu]578[O]9%10[Cu]%11%12([Cl][Cu]9([Cl][Cu]%10([Cl]5)([Cl]%11)[n]5c9c(ncnc9NC6)n(CCC)c5)([Cl]8)[n]5c6c(ncnc6NCc6c(c(c(c(c6C)CNc6c8c(ncn6)n(CCC)c[n]8[Cu]([OH]C)(Cl)(Cl)[n]6c8c(ncnc8NCc8c(c9c(c(c8C)CNc8c%10c(ncn8)n(CCC)c[n]%10[Cu]8%10%11[O]%13%14[Cu]%15([Cl][Cu]%13([Cl][Cu]%14([Cl]8)([Cl]%15)[n]8c%13c(ncnc%13NC9)n(CCC)c8)([Cl]%11)[n]8c9c(ncnc9NC4)n(CCC)c8)([Cl]%10)[n]3c1)C)C)n(CCC)c6)C)CNc1c3c(ncn1)n(CCC)c[n]%123)C)n(CCC)c5)[Cl]7)C)C)n(CCC)c2)C)C
• Title of publication: Decanuclear Copper Framework Supported by a Tripodal Adenine Ligand
• Authors of publication: Ashutosh Kumar Mishra; Sandeep Verma
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 3691 - 3693
• a: 24.409 ± 0.004 Å
• b: 24.269 ± 0.004 Å
• c: 34.769 ± 0.008 Å
• α: 90°
• β: 107.503 ± 0.005°
• γ: 90°
• Cell volume: 19643 ± 6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.1079
• Residual factor for significantly intense reflections: 0.069
• Weighted residual factors for significantly intense reflections: 0.1721
• Weighted residual factors for all reflections included in the refinement: 0.1911
• Goodness-of-fit parameter for all reflections included in the refinement: 0.923
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No