Information card for entry 7041510

Structure parameters

• Formula: C136 H138 Cl2 Cu12 N34 O29
• Calculated formula: C136 H138 Cl2 Cu12 N34 O29
• SMILES: c12[n]3c(N4Cc5cccc[n]5[Cu]54[O]46[Cu]73[O]38[Cu]9(N(c%10[n]%11c(nc(n%10)N(Cc%10ccccc%10)Cc%10ccccc%10)N%10Cc%12cccc[n]%12[Cu]%12%10[O]%10%13[Cu]3%11[O](C(=[O][Cu]38N2Cc2[n]3cccc2)C)[Cu]238%10[O]%12[Cu]%10([O]=C(O3)C)([N](=c3[nH]c(N%11Cc%12[n](cccc%12)[Cu]%13%11[O]=C(O2)C)nc(n3)N(Cc2ccccc2)Cc2ccccc2)Cc2cccc[n]2%10)[O]8C(=O)C)Cc2[n]9cccc2)[O]=C([O]7[Cu]2374[O]5[Cu]4([O]=C(O3)C)([N](=c3[nH]c(N5[Cu]6([n]6c(C5)cccc6)[O]=C(O2)C)nc(n3)N(Cc2ccccc2)Cc2ccccc2)Cc2cccc[n]42)[O]7C(=O)C)C)nc(n1)N(Cc1ccccc1)Cc1ccccc1.C(#N)C.Cl(=O)(=O)(=O)[O-].C(#N)C.Cl(=O)(=O)(=O)[O-]
• Title of publication: The synthesis of three new Cu5, Cu8 and Cu12 clusters via the use of a semi-flexible aminotriazine-based bis-methylpyridine ligand.
• Authors of publication: Chiang, Chun-Hung; Tzeng, Yen-Wen; Yang, Chen-I; Nakano, Motohiro; Wan, Wun-Long; Lai, Long-Li; Lee, Gene-Hsiang
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 4
• Pages of publication: 1237 - 1248
• a: 31.219 ± 0.002 Å
• b: 15.7907 ± 0.0011 Å
• c: 29.2134 ± 0.0019 Å
• α: 90°
• β: 100.182 ± 0.001°
• γ: 90°
• Cell volume: 14174.5 ± 1.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0794
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1101
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No