Information card for entry 4302063

Structure parameters

• Chemical name: {3-[(pyrazol-1-yl)methyl]benzamide}2 (F6-acac)4 Cu(II)2
• Formula: C42 H26 Cu2 F24 N6 O10
• Calculated formula: C42 H26 Cu2 F24 N6 O10
• SMILES: C1=C(C(F)(F)F)O[Cu]23([n]4cccn4Cc4ccc(cc4)C(N)=[O][Cu]45([n]6cccn6Cc6ccc(cc6)C(N)=[O]3)([O]=C(C(F)(F)F)C=C(C(F)(F)F)O4)OC(=CC(C(F)(F)F)=[O]5)C(F)(F)F)([O]=C(C=C(C(F)(F)F)O2)C(F)(F)F)[O]=C1C(F)(F)F
• Title of publication: Establishing Amide...Amide Reliability and Synthon Transferability in the Supramolecular Assembly of Metal-Containing One-Dimensional Architectures
• Authors of publication: Christer B. Aakeröy; Benjamin M. T. Scott; Michelle M. Smith; Joaquin F. Urbina; John Desper
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 4052 - 4061
• a: 9.7354 ± 0.0011 Å
• b: 11.1497 ± 0.0012 Å
• c: 23.87 ± 0.003 Å
• α: 90°
• β: 96.985 ± 0.002°
• γ: 90°
• Cell volume: 2571.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.043
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No