Information card for entry 7001268

Structure parameters

• Formula: C100 H128 Cl2 Cu9 N8 O32
• Calculated formula: C100 H128 Cl2 Cu9 N8 O32
• SMILES: c1(ccccc1)C1O[Cu]23[N](=C(C1)C)CC1[O]43[Cu]356OC(c7ccccc7)=CC(C)=[N]3CC3C[N]7[Cu]8([OH]C)(OC(=CC=7C)c7ccccc7)[O]63[Cu]367([O]5[Cu]54[N](C1)=C(C=C(O5)c1ccccc1)C)[O]2[Cu]12([OH]C)OC(c4ccccc4)=CC(C)=[N]1CC1C[N]4[Cu]5([O]721)(OC(=CC=4C)c1ccccc1)[O]6[Cu]12[N](=C(C=C(O1)c1ccccc1)C)CC1C[N]4=C(C)C=C(c6ccccc6)O[Cu]4([O]83)[O]521.CO.CO.[O-]Cl(=O)(=O)=O.CO.CO.CO.[O-]Cl(=O)(=O)=O.CO
• Title of publication: A nonanuclear copper(II) cluster incorporating endogenous alkoxo- and exogenous hydroxo bridges containing [Cu3(μ3-OH)] cores
• Authors of publication: Khanra, Sumit; Weyhermüller, Thomas; Chaudhuri, Phalguni
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 19
• Pages of publication: 3847 - 3853
• a: 13.0636 ± 0.0004 Å
• b: 15.242 ± 0.0006 Å
• c: 16.033 ± 0.0006 Å
• α: 107.714 ± 0.003°
• β: 112.031 ± 0.003°
• γ: 101.112 ± 0.003°
• Cell volume: 2643.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0616
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No