Information card for entry 4511424

Structure parameters

• Chemical name: [Tetrakis(mu-adenine-kN3:kN9)bis(bromido)dicopper(II)]bromide- methanol (1/2)]
• Formula: C22 H28 Br4 Cu2 N20 O2
• Calculated formula: C20 H20 Br4 Cu2 N20
• SMILES: c1nc(c2c3[n]1[Cu]14(Br)[n]5c6c(c(nc[n]6[Cu]([n]3c[nH]2)(Br)([n]2cnc(c3c2[n]1c[nH]3)N)[n]1c2c(c(nc[n]42)N)[nH]c1)N)[nH]c5)N.[Br-].[Br-]
• Title of publication: Paddle-Wheel Shaped Copper(II)-Adenine Discrete Entities As Supramolecular Building Blocks To Afford Porous Supramolecular Metal‒Organic Frameworks (SMOFs)
• Authors of publication: Thomas-Gipson, Jintha; Beobide, Garikoitz; Castillo, Oscar; Fröba, Michael; Hoffmann, Frank; Luque, Antonio; Pérez-Yáñez, Sonia; Román, Pascual
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 8
• Pages of publication: 4019
• a: 27.1979 ± 0.0009 Å
• b: 27.1979 ± 0.0009 Å
• c: 15.4999 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 9929.6 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 166
• Hermann-Mauguin space group symbol: R -3 m :H
• Hall space group symbol: -R 3 2"
• Residual factor for all reflections: 0.1112
• Residual factor for significantly intense reflections: 0.0927
• Weighted residual factors for significantly intense reflections: 0.2997
• Weighted residual factors for all reflections included in the refinement: 0.3107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.234
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No