Information card for entry 4331837

Structure parameters

• Common name: Compound X
• Formula: C36 H88 Cl4 Cu4 N8 O20
• Calculated formula: C36 H76 Cl4 Cu4 N8 O20
• SMILES: [C@@H]12C[C@H]3CC(C1)OC(=O)CCCC(=O)OC1C[C@H]4[NH2][Cu]56([OH]7[Cu]8([NH2]2)([NH2]3)[OH]5[Cu]235[NH2][C@@H]9C[C@@H](CC(C9)OC(=O)CCCC(=O)OC9C[C@H]%10[NH2][Cu]7([NH2][C@H](C%10)C9)([OH]63)[OH]85)[NH2]2)[NH2][C@H](C4)C1.O.O.O.CO.[Cl-].[Cl-].O.O.O.CO.[Cl-].[Cl-]
• Title of publication: Controlling Aggregation of Copper(II)-Based Coordination Compounds: From Mononuclear to Dinuclear, Tetranuclear, and Polymeric Copper Complexes
• Authors of publication: Fielden, John; Sprott, Joanna; Long, De-Liang; Kögerler, Paul; Cronin, Leroy
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 7
• Pages of publication: 2886 - 2895
• a: 24.1409 ± 0.0011 Å
• b: 15.4935 ± 0.0008 Å
• c: 15.5757 ± 0.0005 Å
• α: 90°
• β: 105.515 ± 0.003°
• γ: 90°
• Cell volume: 5613.4 ± 0.4 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: 0.046
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No