Information card for entry 7023216

Structure parameters

• Formula: C48 H84 Cl4 Cu4 N16 O20
• Calculated formula: C48 H84 Cl4 Cu4 N16 O20
• SMILES: c1(c(c(C)[nH][n]1[Cu]12([n]3c(c(c(C)[nH]3)C)C)[OH]3[Cu]4([OH]2[Cu]5([n]6c(c(c(C)[nH]6)C)C)([n]6c(c(c(C)[nH]6)C)C)[OH]1[Cu]3([n]1c(c(c(C)[nH]1)C)C)([n]1c(c(c(C)[nH]1)C)C)[OH]45)([n]1c(c(c(C)[nH]1)C)C)[n]1c(c(c(C)[nH]1)C)C)C)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: The Goldilocks principle in action: synthesis and structural characterization of a novel {Cu4(μ3-OH)4} cubane stabilized by monodentate ligands.
• Authors of publication: Ardizzoia, G. Attilio; Brenna, Stefano; Durini, Sara; Therrien, Bruno; Trentin, Ivan
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 34
• Pages of publication: 12265 - 12273
• a: 15.9451 ± 0.0006 Å
• b: 30.6995 ± 0.0008 Å
• c: 20.6734 ± 0.0009 Å
• α: 90°
• β: 122.694 ± 0.003°
• γ: 90°
• Cell volume: 8516.5 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.188
• Residual factor for significantly intense reflections: 0.102
• Weighted residual factors for significantly intense reflections: 0.1925
• Weighted residual factors for all reflections included in the refinement: 0.2306
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No