Information card for entry 4501527

Structure parameters

• Formula: C52 H48 Cu6 F12 N18 O14 S4
• Calculated formula: C52 H48 Cu6 F12 N18 O14 S4
• SMILES: c1[n]2n([Cu]3([n]4cccn4[Cu]4([n]5cccn5[Cu]2([n]2ccccc2)[OH]34)([n]2ccccc2)OS(=O)(=O)C(F)(F)F)([n]2ccc(cc2)c2cc[n](cc2)[Cu]23(n4ccc[n]4[Cu]4(n5ccc[n]5[Cu](n5ccc[n]25)([n]2ccccc2)([OH]34)OS(=O)(=O)C(F)(F)F)[n]2ccccc2)OS(=O)(=O)C(F)(F)F)OS(=O)(=O)C(F)(F)F)cc1
• Title of publication: Systematic Synthesis of a Metal Organic Framework Based on Triangular Cu3(μ3-OH) Secondary Building Units: From a 0-D Complex to a 1-D Chain and a 3-D Lattice
• Authors of publication: Rivera-Carrillo, Marlyn; Chakraborty, Indranil; Raptis, Raphael G.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 6
• Pages of publication: 2606
• a: 18.166 ± 0.002 Å
• b: 18.211 ± 0.002 Å
• c: 21.2 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7013.4 ± 1.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0556
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No