Information card for entry 7206007

Structure parameters

• Common name: (Tetrakis(mu-adenine- kN3:kN9)bis(chlorido)dicopper(ii))chloride-methanol (1/2))
• Chemical name: [Tetrakis(mu-adenine-kN3:kN9)bis(chlorido)dicopper(II)]chloride- methanol (1/2)]
• Formula: C22 H28 Cl4 Cu2 N20 O2
• Calculated formula: C20 H20 Cl4 Cu2 N20
• SMILES: [Cu]123([n]4c5c(c(nc[n]5[Cu]([n]5cnc(c6c5[n]3c[nH]6)N)([n]3c5c(c(nc[n]15)N)[nH]c3)([n]1c3c(c(nc[n]23)N)[nH]c1)Cl)N)[nH]c4)Cl.[Cl-].[Cl-]
• Title of publication: Porous supramolecular compound based on paddle-wheel shaped copper(ii)‒adenine dinuclear entities
• Authors of publication: Thomas-Gipson, J.; Beobide, G.; Castillo, O.; Cepeda, J.; Luque, A.; Pérez-Yáñez, S.; Aguayo, A. T.; Román, P.
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 10
• Pages of publication: 3301
• a: 26.82 ± 0.001 Å
• b: 26.82 ± 0.001 Å
• c: 15.528 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 9673.1 ± 0.8 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: 0.1002
• Residual factor for significantly intense reflections: 0.0793
• Weighted residual factors for significantly intense reflections: 0.2501
• Weighted residual factors for all reflections included in the refinement: 0.2601
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No