Information card for entry 4511426

Structure parameters

• Chemical name: [Bis(mu-adenine-kN3:kN9)bis(mu-bromido)di(bromido)dicopper(II)]- (propan-1-ol) (1/2)]
• Formula: C16 H26 Br4 Cu2 N10 O2
• Calculated formula: C16 H26 Br4 Cu2 N10 O2
• SMILES: c12c3[nH]c[n]1[Cu]145(Br)[n]6cnc(c7c6[n](c[nH]7)[Cu]5([n]2cnc3N)(Br)([Br]1)[Br]4)N.OCCC.OCCC
• 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: 9.1344 ± 0.0007 Å
• b: 11.0778 ± 0.001 Å
• c: 13.0778 ± 0.0011 Å
• α: 90°
• β: 103.873 ± 0.007°
• γ: 90°
• Cell volume: 1284.73 ± 0.19 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0688
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.1005
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No