Information card for entry 4511425

Structure parameters

• Chemical name: [Bis(mu-adenine-kN3:kN9)bis(mu-chlorido)di(chlorido)dicopper(II)]- (methanol) (1/2)]
• Formula: C12 H18 Cl4 Cu2 N10 O2
• Calculated formula: C12 H10 Cl4 Cu2 N10 O2
• SMILES: CO.c1nc(c2c3[n]1[Cu]14([Cl][Cu]([n]3c[nH]2)(Cl)([n]2cnc(c3c2[n]4c[nH]3)N)[Cl]1)Cl)N.CO
• 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: 22.2245 ± 0.0018 Å
• b: 13.8069 ± 0.001 Å
• c: 7.0204 ± 0.0006 Å
• α: 90°
• β: 108.28 ± 0.006°
• γ: 90°
• Cell volume: 2045.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1119
• Residual factor for significantly intense reflections: 0.0778
• Weighted residual factors for significantly intense reflections: 0.2048
• Weighted residual factors for all reflections included in the refinement: 0.2342
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No